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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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/ID_170-b0f9532b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_170-b0f9532b/inputs/seq.fa: 2 curr_seq: _GCAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUGC 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: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 647.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177229 (E_RNA) where: Base-Base interactions energy: -7.540 where: short stacking energy: -7.540 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: 754.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -372.204224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.204224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.035586 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -95.347 Base-Backbone interact. energy: -1.003 local terms energy: -123.937007 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 14.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.005386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.005386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.337900 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.181 local terms energy: -117.215117 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 13.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -367.209283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.209283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.156650 (E_RNA) where: Base-Base interactions energy: -257.317 where: short stacking energy: -85.105 Base-Backbone interact. energy: -0.070 local terms energy: -122.064703 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 10.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -333.999028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.999028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563786 (E_RNA) where: Base-Base interactions energy: -229.779 where: short stacking energy: -91.107 Base-Backbone interact. energy: 0.563 local terms energy: -120.743347 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 12.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -297.848094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.848094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.077149 (E_RNA) where: Base-Base interactions energy: -214.317 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.342 local terms energy: -98.813724 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 15.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -366.195814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.195814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.075604 (E_RNA) where: Base-Base interactions energy: -265.297 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.017 local terms energy: -109.558680 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -338.711448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.711448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.502307 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -90.827 Base-Backbone interact. energy: -0.478 local terms energy: -102.841876 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -332.269489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.269489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.488985 (E_RNA) where: Base-Base interactions energy: -239.413 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.913 local terms energy: -107.798576 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -285.885574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.885574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.092142 (E_RNA) where: Base-Base interactions energy: -203.158 where: short stacking energy: -71.880 Base-Backbone interact. energy: -1.250 local terms energy: -101.684113 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 20.207 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -240.553176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.553176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.419652 (E_RNA) where: Base-Base interactions energy: -178.461 where: short stacking energy: -65.875 Base-Backbone interact. energy: -0.466 local terms energy: -82.283293 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 19.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -386.757617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.757617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.099466 (E_RNA) where: Base-Base interactions energy: -279.002 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.598 local terms energy: -122.970744 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -447.597158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.597158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.735794 (E_RNA) where: Base-Base interactions energy: -325.046 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.017 local terms energy: -128.672245 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -362.492562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.492562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.431728 (E_RNA) where: Base-Base interactions energy: -273.536 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.156 local terms energy: -99.810381 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -369.170718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.170718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.429321 (E_RNA) where: Base-Base interactions energy: -262.182 where: short stacking energy: -97.145 Base-Backbone interact. energy: 0.233 local terms energy: -123.390307 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 15.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -365.087234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.087234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.227289 (E_RNA) where: Base-Base interactions energy: -260.955 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.203 local terms energy: -118.069174 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 14.140 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -393.678035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.678035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563147 (E_RNA) where: Base-Base interactions energy: -280.064 where: short stacking energy: -90.919 Base-Backbone interact. energy: 0.061 local terms energy: -121.654705 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -377.599381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.599381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.213252 (E_RNA) where: Base-Base interactions energy: -262.487 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.008 local terms energy: -121.717984 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 6.614 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -352.030974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.757160 (E_RNA) where: Base-Base interactions energy: -254.560 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.373 local terms energy: -112.824608 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 15.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.012269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.012269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.909843 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.492 local terms energy: -90.636810 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 13.898 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -286.347038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.347038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.951235 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.346 local terms energy: -76.848082 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 16.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -475.514784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.514784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.824858 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.156 local terms energy: -138.550520 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -383.188916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.188916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.121633 (E_RNA) where: Base-Base interactions energy: -272.713 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.255 local terms energy: -125.153764 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 14.933 (S_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: 4 Temperature: 1.000000 Total energy: -429.736272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.736272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.643354 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -118.556 Base-Backbone interact. energy: -0.890 local terms energy: -117.331797 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -349.003495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.003495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.680419 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -81.783 Base-Backbone interact. energy: 0.186 local terms energy: -95.808960 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.977321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.233333 (E_RNA) where: Base-Base interactions energy: -305.448 where: short stacking energy: -97.130 Base-Backbone interact. energy: 0.237 local terms energy: -118.022607 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -23.945 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -413.472818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.472818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.209278 (E_RNA) where: Base-Base interactions energy: -289.986 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.120 local terms energy: -135.170610 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.537540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.537540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.230688 (E_RNA) where: Base-Base interactions energy: -260.270 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.593 local terms energy: -113.367628 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 14.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -352.271504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.271504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.126750 (E_RNA) where: Base-Base interactions energy: -251.275 where: short stacking energy: -94.281 Base-Backbone interact. energy: -0.142 local terms energy: -110.709543 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -352.570555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.570555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.309175 (E_RNA) where: Base-Base interactions energy: -267.597 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.606 local terms energy: -95.105672 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -378.573112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.573112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.917164 (E_RNA) where: Base-Base interactions energy: -293.538 where: short stacking energy: -104.255 Base-Backbone interact. energy: -0.043 local terms energy: -89.335827 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -482.865185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.865185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192664 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.608 local terms energy: -129.136742 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -461.607096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.607096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.231170 (E_RNA) where: Base-Base interactions energy: -336.787 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.474 local terms energy: -131.418189 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -390.439378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.439378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.799391 (E_RNA) where: Base-Base interactions energy: -284.055 where: short stacking energy: -106.844 Base-Backbone interact. energy: 0.391 local terms energy: -123.134999 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 16.360 (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: 5 Temperature: 1.050000 Total energy: -441.556214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.761554 (E_RNA) where: Base-Base interactions energy: -321.142 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.351 local terms energy: -122.268502 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -28.762 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -348.543897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.543897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.138369 (E_RNA) where: Base-Base interactions energy: -247.881 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.818 local terms energy: -123.879622 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 23.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -430.947272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.947272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.091195 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.044 local terms energy: -123.578655 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 10.144 (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: 5 Temperature: 1.200000 Total energy: -362.109661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.109661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.709479 (E_RNA) where: Base-Base interactions energy: -256.054 where: short stacking energy: -103.076 Base-Backbone interact. energy: -0.689 local terms energy: -120.965790 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 15.600 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -440.346546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.346546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.083389 (E_RNA) where: Base-Base interactions energy: -332.632 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.295 local terms energy: -117.156303 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -352.173227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.173227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.725877 (E_RNA) where: Base-Base interactions energy: -257.142 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.008 local terms energy: -107.575760 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 12.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -434.355627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.355627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.520703 (E_RNA) where: Base-Base interactions energy: -341.128 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.200 local terms energy: -99.192305 where: bonds (distance) C4'-P energy: -6.305 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -487.679271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.679271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.488470 (E_RNA) where: Base-Base interactions energy: -353.750 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.072 local terms energy: -135.666358 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -31.461 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: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -486.866058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.866058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.569525 (E_RNA) where: Base-Base interactions energy: -373.591 where: short stacking energy: -139.396 Base-Backbone interact. energy: 0.664 local terms energy: -119.642339 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -34.163 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -441.837946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.837946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.421645 (E_RNA) where: Base-Base interactions energy: -322.579 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.079 local terms energy: -123.763655 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -412.187024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.187024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.603987 (E_RNA) where: Base-Base interactions energy: -315.263 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.721 local terms energy: -112.620708 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 16.417 (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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -437.977808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.977808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753494 (E_RNA) where: Base-Base interactions energy: -319.410 where: short stacking energy: -122.256 Base-Backbone interact. energy: -0.014 local terms energy: -133.328734 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 14.776 (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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -356.872522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.738389 (E_RNA) where: Base-Base interactions energy: -251.028 where: short stacking energy: -101.974 Base-Backbone interact. energy: -1.062 local terms energy: -117.948539 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -436.082807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.082807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.276454 (E_RNA) where: Base-Base interactions energy: -325.863 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.002 local terms energy: -123.703709 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 13.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -343.332327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.561379 (E_RNA) where: Base-Base interactions energy: -256.296 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.388 local terms energy: -101.877073 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 15.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -461.923898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.923898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.301316 (E_RNA) where: Base-Base interactions energy: -336.621 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.232 local terms energy: -135.448163 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -336.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.116141 (E_RNA) where: Base-Base interactions energy: -246.142 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.628 local terms energy: -101.346300 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 11.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -481.499738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.499738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.042159 (E_RNA) where: Base-Base interactions energy: -343.869 where: short stacking energy: -124.286 Base-Backbone interact. energy: -0.211 local terms energy: -141.961991 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 4.542 (S_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: -489.063244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.063244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972873 (E_RNA) where: Base-Base interactions energy: -363.689 where: short stacking energy: -134.744 Base-Backbone interact. energy: 0.114 local terms energy: -130.397678 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -451.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.064286 (E_RNA) where: Base-Base interactions energy: -337.360 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.086 local terms energy: -119.618029 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 5.864 (S_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: 7 Temperature: 1.050000 Total energy: -437.510316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.510316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324864 (E_RNA) where: Base-Base interactions energy: -318.055 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.098 local terms energy: -130.171976 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 10.815 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -409.298333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.298333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.221636 (E_RNA) where: Base-Base interactions energy: -301.617 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.413 local terms energy: -127.191412 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 19.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -446.217595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.832600 (E_RNA) where: Base-Base interactions energy: -322.259 where: short stacking energy: -117.379 Base-Backbone interact. energy: 4.253 local terms energy: -136.826713 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 8.615 (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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -345.605562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.605562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.315371 (E_RNA) where: Base-Base interactions energy: -253.990 where: short stacking energy: -120.525 Base-Backbone interact. energy: 1.962 local terms energy: -114.287487 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 20.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -461.539063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.539063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.199516 (E_RNA) where: Base-Base interactions energy: -344.842 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.409 local terms energy: -122.948751 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -324.464092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.644504 (E_RNA) where: Base-Base interactions energy: -246.589 where: short stacking energy: -86.068 Base-Backbone interact. energy: 0.087 local terms energy: -91.142291 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 13.180 (S_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: 7 Temperature: 1.350000 Total energy: -370.968652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.968652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.177705 (E_RNA) where: Base-Base interactions energy: -267.528 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.769 local terms energy: -114.492257 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -490.786126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.078345 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -141.974 Base-Backbone interact. energy: -1.025 local terms energy: -135.474939 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -479.460981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.460981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.348566 (E_RNA) where: Base-Base interactions energy: -354.297 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.652 local terms energy: -128.400237 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -459.008375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.008375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.585345 (E_RNA) where: Base-Base interactions energy: -344.652 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.545 local terms energy: -122.388896 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -454.791896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.791896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.749723 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.108 local terms energy: -134.858047 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -444.587766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.587766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.023608 (E_RNA) where: Base-Base interactions energy: -320.502 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.299 local terms energy: -133.222100 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -410.279531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.279531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.533684 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.549 local terms energy: -131.218947 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 16.254 (S_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: 8 Temperature: 1.200000 Total energy: -476.960581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.960581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106150 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.538 local terms energy: -121.439270 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -32.299 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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -335.142614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.142614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.647189 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.959 local terms energy: -83.024704 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 16.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -382.376196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.376196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.804331 (E_RNA) where: Base-Base interactions energy: -291.676 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.187 local terms energy: -112.941127 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 22.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -321.701010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.701010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.730722 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.483 local terms energy: -91.692816 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 16.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -494.326570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.326570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.643117 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.441 local terms energy: -138.599941 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -482.078900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.521964 (E_RNA) where: Base-Base interactions energy: -339.567 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.552 local terms energy: -148.403147 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.754515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.754515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.755820 (E_RNA) where: Base-Base interactions energy: -334.996 where: short stacking energy: -117.999 Base-Backbone interact. energy: -0.496 local terms energy: -118.263775 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -469.721796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.757936 (E_RNA) where: Base-Base interactions energy: -353.370 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.124 local terms energy: -126.263974 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 10.036 (S_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: 9 Temperature: 1.100000 Total energy: -462.114290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.039927 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.315 local terms energy: -123.047972 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -501.938682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041147 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.213 local terms energy: -131.383562 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 5.102 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -399.582776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.582776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.527987 (E_RNA) where: Base-Base interactions energy: -286.395 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.224 local terms energy: -127.908817 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 14.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -391.658477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.071920 (E_RNA) where: Base-Base interactions energy: -284.253 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.713 local terms energy: -117.106148 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 10.413 (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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -332.418812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.414711 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.627 local terms energy: -104.263597 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 19.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -341.414355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.414355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.045772 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -93.427 Base-Backbone interact. energy: -1.151 local terms energy: -107.166114 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -496.904605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177704 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.053 local terms energy: -141.448786 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -488.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.163712 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.317 local terms energy: -125.879670 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 5.919 (S_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: -477.396686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.396686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264668 (E_RNA) where: Base-Base interactions energy: -350.238 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.320 local terms energy: -136.706840 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 9.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -445.031863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.031863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.489393 (E_RNA) where: Base-Base interactions energy: -315.973 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.034 local terms energy: -134.482321 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -500.824394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.824394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322105 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.553 local terms energy: -135.870773 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 4.498 (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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -447.753999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.753999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.147520 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.727 local terms energy: -122.964328 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -32.447 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: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -416.228000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.228000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.324865 (E_RNA) where: Base-Base interactions energy: -303.147 where: short stacking energy: -113.690 Base-Backbone interact. energy: -1.579 local terms energy: -124.598182 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 13.097 (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: 10 Temperature: 1.250000 Total energy: -393.641861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.759231 (E_RNA) where: Base-Base interactions energy: -302.599 where: short stacking energy: -115.905 Base-Backbone interact. energy: 1.162 local terms energy: -105.322963 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -328.239636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.239636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.358735 (E_RNA) where: Base-Base interactions energy: -248.786 where: short stacking energy: -93.400 Base-Backbone interact. energy: 0.979 local terms energy: -97.551324 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 17.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -370.476632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.476632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317593 (E_RNA) where: Base-Base interactions energy: -273.103 where: short stacking energy: -100.645 Base-Backbone interact. energy: 0.172 local terms energy: -115.385615 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 17.841 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -510.296913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.059993 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.259 local terms energy: -122.500266 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -496.750830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097791 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.199 local terms energy: -143.839937 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -464.390115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.390115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681707 (E_RNA) where: Base-Base interactions energy: -331.835 where: short stacking energy: -123.651 Base-Backbone interact. energy: -0.509 local terms energy: -143.337634 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -514.321608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.321608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.690773 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.661 local terms energy: -142.015068 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -433.668925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242405 (E_RNA) where: Base-Base interactions energy: -310.653 where: short stacking energy: -108.975 Base-Backbone interact. energy: 0.186 local terms energy: -126.775450 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -430.500897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.500897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.741087 (E_RNA) where: Base-Base interactions energy: -319.557 where: short stacking energy: -124.818 Base-Backbone interact. energy: -1.198 local terms energy: -117.985683 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 8.240 (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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -416.633256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.633256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.975285 (E_RNA) where: Base-Base interactions energy: -310.309 where: short stacking energy: -116.444 Base-Backbone interact. energy: -2.240 local terms energy: -116.425847 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 12.342 (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: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -395.729984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.729984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.756608 (E_RNA) where: Base-Base interactions energy: -301.734 where: short stacking energy: -116.983 Base-Backbone interact. energy: 2.289 local terms energy: -115.311004 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 19.027 (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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -341.515227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.515227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.894197 (E_RNA) where: Base-Base interactions energy: -247.402 where: short stacking energy: -79.439 Base-Backbone interact. energy: -1.058 local terms energy: -100.434204 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -381.157768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.157768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.629594 (E_RNA) where: Base-Base interactions energy: -273.335 where: short stacking energy: -100.350 Base-Backbone interact. energy: -2.595 local terms energy: -115.699964 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -519.719842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.719842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.948035 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.087 local terms energy: -142.276768 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -501.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645305 (E_RNA) where: Base-Base interactions energy: -364.985 where: short stacking energy: -133.342 Base-Backbone interact. energy: 1.375 local terms energy: -144.035306 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -527.812021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.812021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.319096 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.757 local terms energy: -137.573583 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -39.109 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -466.385957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.676117 (E_RNA) where: Base-Base interactions energy: -347.418 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.100 local terms energy: -130.158482 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -461.084765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.084765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.955486 (E_RNA) where: Base-Base interactions energy: -323.873 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.062 local terms energy: -139.020836 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -442.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097234 (E_RNA) where: Base-Base interactions energy: -326.505 where: short stacking energy: -135.049 Base-Backbone interact. energy: 1.666 local terms energy: -126.258395 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -404.147596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.147596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.413053 (E_RNA) where: Base-Base interactions energy: -303.096 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.308 local terms energy: -120.008402 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 19.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -408.483357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.483357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.689469 (E_RNA) where: Base-Base interactions energy: -288.518 where: short stacking energy: -104.372 Base-Backbone interact. energy: 0.308 local terms energy: -132.478929 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 12.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -396.069170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.069170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.646130 (E_RNA) where: Base-Base interactions energy: -294.090 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.475 local terms energy: -107.080623 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 5.577 (S_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: 12 Temperature: 1.350000 Total energy: -303.236088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.236088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.670530 (E_RNA) where: Base-Base interactions energy: -230.344 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.644 local terms energy: -90.683304 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 18.434 (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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -523.376102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832568 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -136.694 Base-Backbone interact. energy: 0.336 local terms energy: -149.771402 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -543.473144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.999089 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -141.449 Base-Backbone interact. energy: 0.473 local terms energy: -153.980823 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -492.143849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.143849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.252856 (E_RNA) where: Base-Base interactions energy: -360.029 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.360 local terms energy: -138.863652 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -459.246243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.246243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.847393 (E_RNA) where: Base-Base interactions energy: -326.178 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.034 local terms energy: -138.634669 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -464.171115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.171115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.075585 (E_RNA) where: Base-Base interactions energy: -335.176 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.259 local terms energy: -137.640551 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -405.555823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.700960 (E_RNA) where: Base-Base interactions energy: -299.941 where: short stacking energy: -120.244 Base-Backbone interact. energy: -0.830 local terms energy: -123.930428 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 19.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -447.284724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.284724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.220028 (E_RNA) where: Base-Base interactions energy: -339.439 where: short stacking energy: -116.899 Base-Backbone interact. energy: -0.016 local terms energy: -112.764812 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -419.428954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.428954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.613402 (E_RNA) where: Base-Base interactions energy: -310.079 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.804 local terms energy: -117.730200 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -402.424642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.424642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.289546 (E_RNA) where: Base-Base interactions energy: -304.924 where: short stacking energy: -124.629 Base-Backbone interact. energy: 3.110 local terms energy: -117.475479 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 16.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -245.223289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.223289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.341619 (E_RNA) where: Base-Base interactions energy: -165.029 where: short stacking energy: -62.486 Base-Backbone interact. energy: -1.163 local terms energy: -95.148818 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 16.118 (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: 14 Temperature: 0.900000 Total energy: -567.137555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776717 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.115 local terms energy: -154.430733 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -518.818773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.818773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.839731 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -140.589 Base-Backbone interact. energy: 0.452 local terms energy: -144.254238 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.902 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -494.383889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675962 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -132.255 Base-Backbone interact. energy: 0.526 local terms energy: -137.656826 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -454.435628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.435628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.218389 (E_RNA) where: Base-Base interactions energy: -333.100 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.747 local terms energy: -130.371708 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -472.669420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.325641 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.769 local terms energy: -130.933408 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -393.025274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.727342 (E_RNA) where: Base-Base interactions energy: -290.629 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.583 local terms energy: -117.515270 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -435.595963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.038738 (E_RNA) where: Base-Base interactions energy: -327.103 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.243 local terms energy: -118.692719 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -431.100729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.100729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.272297 (E_RNA) where: Base-Base interactions energy: -306.555 where: short stacking energy: -110.892 Base-Backbone interact. energy: 0.546 local terms energy: -131.263535 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 6.172 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -415.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.064858 (E_RNA) where: Base-Base interactions energy: -301.252 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.512 local terms energy: -120.300226 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -226.946542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.946542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.676604 (E_RNA) where: Base-Base interactions energy: -161.266 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.678 local terms energy: -89.732424 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 24.730 (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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -557.361528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.361528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138852 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.180 local terms energy: -153.740525 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -516.867067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.867067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.283322 (E_RNA) where: Base-Base interactions energy: -375.779 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.154 local terms energy: -146.349445 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -507.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.152125 (E_RNA) where: Base-Base interactions energy: -368.823 where: short stacking energy: -141.841 Base-Backbone interact. energy: 0.283 local terms energy: -143.612205 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. 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: -484.916844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.356817 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.006 local terms energy: -146.192450 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -486.540080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.540080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952566 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -132.974 Base-Backbone interact. energy: 2.751 local terms energy: -133.400962 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 10.412 (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: 15 Temperature: 1.150000 Total energy: -439.777163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.777163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.438747 (E_RNA) where: Base-Base interactions energy: -328.440 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.479 local terms energy: -122.519883 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -384.740115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.803103 (E_RNA) where: Base-Base interactions energy: -278.861 where: short stacking energy: -87.524 Base-Backbone interact. energy: -0.370 local terms energy: -116.572202 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -420.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.036332 (E_RNA) where: Base-Base interactions energy: -323.613 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.299 local terms energy: -110.124409 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 13.045 (S_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: -421.279270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.279270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.732050 (E_RNA) where: Base-Base interactions energy: -302.942 where: short stacking energy: -120.711 Base-Backbone interact. energy: 0.879 local terms energy: -130.669327 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -256.181722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.181722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.835847 (E_RNA) where: Base-Base interactions energy: -180.049 where: short stacking energy: -71.067 Base-Backbone interact. energy: 0.021 local terms energy: -97.807683 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 21.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -559.856690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.856690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145861 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.222 local terms energy: -152.325766 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -521.692379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.692379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693860 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.212 local terms energy: -148.267871 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 3.001 (S_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: 16 Temperature: 1.000000 Total energy: -504.169321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.169321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.506883 (E_RNA) where: Base-Base interactions energy: -368.645 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.080 local terms energy: -138.781150 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -35.380 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -467.277568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.277568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108598 (E_RNA) where: Base-Base interactions energy: -341.166 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.011 local terms energy: -131.930776 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 5.831 (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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -478.205655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.205655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.121858 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.502 local terms energy: -125.089769 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 13.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -435.370649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.370649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.182582 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -129.193 Base-Backbone interact. energy: -1.280 local terms energy: -120.312004 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -451.849661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.849661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.386917 (E_RNA) where: Base-Base interactions energy: -339.518 where: short stacking energy: -124.268 Base-Backbone interact. energy: -0.264 local terms energy: -117.604949 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -32.280 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: 16 Temperature: 1.250000 Total energy: -367.791625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.791625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.658711 (E_RNA) where: Base-Base interactions energy: -267.440 where: short stacking energy: -106.761 Base-Backbone interact. energy: 0.465 local terms energy: -118.683579 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 17.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -266.194168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.194168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.274794 (E_RNA) where: Base-Base interactions energy: -197.174 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.330 local terms energy: -86.770644 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 18.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -391.678072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.777306 (E_RNA) where: Base-Base interactions energy: -309.080 where: short stacking energy: -107.695 Base-Backbone interact. energy: 0.100 local terms energy: -88.797153 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735802 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.101 local terms energy: -150.535163 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -43.248 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -508.834516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.299839 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.116 local terms energy: -150.033613 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 7.465 (S_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: 17 Temperature: 1.000000 Total energy: -516.727388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.727388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540901 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.195 local terms energy: -135.563279 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.627 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -481.210516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.210516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.418375 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.687 local terms energy: -138.457578 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 11.208 (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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -467.575258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.575258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.263929 (E_RNA) where: Base-Base interactions energy: -339.338 where: short stacking energy: -128.611 Base-Backbone interact. energy: 1.866 local terms energy: -134.791665 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -462.493630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.493630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.571669 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -132.105 Base-Backbone interact. energy: 0.821 local terms energy: -129.682123 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -446.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.977840 (E_RNA) where: Base-Base interactions energy: -327.476 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.563 local terms energy: -130.938620 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 12.055 (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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -365.506691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.506691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.269564 (E_RNA) where: Base-Base interactions energy: -280.730 where: short stacking energy: -106.733 Base-Backbone interact. energy: 2.307 local terms energy: -99.846935 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 12.763 (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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -336.151912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.151912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.843745 (E_RNA) where: Base-Base interactions energy: -242.115 where: short stacking energy: -95.673 Base-Backbone interact. energy: 0.873 local terms energy: -112.601587 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 17.692 (S_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: -404.649992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.649992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531028 (E_RNA) where: Base-Base interactions energy: -295.734 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.077 local terms energy: -114.720052 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -563.502442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070012 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -154.939 Base-Backbone interact. energy: 0.436 local terms energy: -164.598869 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -498.167981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.167981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501174 (E_RNA) where: Base-Base interactions energy: -352.482 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.249 local terms energy: -153.770813 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -500.662021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.662021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237354 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.245 local terms energy: -134.986556 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -514.688403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.688403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804230 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.715 local terms energy: -144.920711 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -473.756721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.756721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.966171 (E_RNA) where: Base-Base interactions energy: -341.658 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.375 local terms energy: -137.933404 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -37.337 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.292198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.292198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.139615 (E_RNA) where: Base-Base interactions energy: -338.719 where: short stacking energy: -125.688 Base-Backbone interact. energy: 0.013 local terms energy: -132.433006 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -443.581435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.033670 (E_RNA) where: Base-Base interactions energy: -335.393 where: short stacking energy: -126.723 Base-Backbone interact. energy: 1.093 local terms energy: -121.733897 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -370.859885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.859885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367423 (E_RNA) where: Base-Base interactions energy: -274.127 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.758 local terms energy: -119.482188 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 23.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -429.923522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.923522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.751396 (E_RNA) where: Base-Base interactions energy: -315.585 where: short stacking energy: -121.396 Base-Backbone interact. energy: 0.458 local terms energy: -122.624032 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 7.828 (S_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: 18 Temperature: 1.350000 Total energy: -334.088509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.703541 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -109.134 Base-Backbone interact. energy: -1.387 local terms energy: -93.978697 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 22.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -553.749002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.006543 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -154.994 Base-Backbone interact. energy: 1.108 local terms energy: -148.689878 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -40.960 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -503.812442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.812442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171459 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -141.811 Base-Backbone interact. energy: 1.130 local terms energy: -140.982969 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 10.359 (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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -474.758591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.758591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.231063 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.065 local terms energy: -132.337702 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -524.191887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.725509 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.650 local terms energy: -145.980403 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -470.624600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.624600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.803693 (E_RNA) where: Base-Base interactions energy: -339.370 where: short stacking energy: -118.435 Base-Backbone interact. energy: -0.088 local terms energy: -136.344960 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -474.325188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.325188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.847994 (E_RNA) where: Base-Base interactions energy: -353.270 where: short stacking energy: -129.157 Base-Backbone interact. energy: -0.676 local terms energy: -124.901783 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -443.779570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.779570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.843871 (E_RNA) where: Base-Base interactions energy: -325.159 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.224 local terms energy: -127.460653 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -428.951567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.951567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.337302 (E_RNA) where: Base-Base interactions energy: -305.867 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.298 local terms energy: -129.171827 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -382.923152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.923152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.933873 (E_RNA) where: Base-Base interactions energy: -271.438 where: short stacking energy: -109.260 Base-Backbone interact. energy: -2.003 local terms energy: -128.492765 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 19.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -296.716690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.716690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.074950 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -84.398 Base-Backbone interact. energy: 4.704 local terms energy: -95.853673 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 18.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -552.437421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.437421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023998 (E_RNA) where: Base-Base interactions energy: -400.887 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.396 local terms energy: -154.740120 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -496.894095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569474 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -143.374 Base-Backbone interact. energy: 3.153 local terms energy: -135.278785 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 12.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -533.950369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.950369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917731 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.208 local terms energy: -145.332726 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -468.889843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.889843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.371119 (E_RNA) where: Base-Base interactions energy: -350.816 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.258 local terms energy: -123.695676 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -470.761307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.183650 (E_RNA) where: Base-Base interactions energy: -344.738 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.468 local terms energy: -127.977544 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -478.412864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.412864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274022 (E_RNA) where: Base-Base interactions energy: -348.911 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.898 local terms energy: -133.465233 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -448.578069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.578069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.085533 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -120.045 Base-Backbone interact. energy: 3.085 local terms energy: -113.231195 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -29.509 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -431.917708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.917708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.166463 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -121.831 Base-Backbone interact. energy: 0.747 local terms energy: -119.970925 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -314.108300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.570551 (E_RNA) where: Base-Base interactions energy: -227.710 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.397 local terms energy: -105.463354 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 19.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -439.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326596 (E_RNA) where: Base-Base interactions energy: -333.891 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.000 local terms energy: -116.435536 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 10.582 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -552.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695682 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.080 local terms energy: -151.460404 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -551.470727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527079 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -151.451 Base-Backbone interact. energy: 0.069 local terms energy: -155.390427 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 2.056 (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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -489.151978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.151978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.260561 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -136.064 Base-Backbone interact. energy: 1.140 local terms energy: -128.367623 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 11.109 (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: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -482.291567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.291567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002855 (E_RNA) where: Base-Base interactions energy: -344.934 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.681 local terms energy: -141.387180 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -479.742775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.742775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.643144 (E_RNA) where: Base-Base interactions energy: -347.522 where: short stacking energy: -125.620 Base-Backbone interact. energy: -1.172 local terms energy: -133.948924 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 2.900 (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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -463.695336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.999553 (E_RNA) where: Base-Base interactions energy: -342.391 where: short stacking energy: -120.000 Base-Backbone interact. energy: -0.333 local terms energy: -124.275635 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -33.868 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -464.982685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.982685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.602609 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -120.606 Base-Backbone interact. energy: -1.045 local terms energy: -136.718739 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 7.620 (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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -434.783649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.783649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362621 (E_RNA) where: Base-Base interactions energy: -317.064 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.021 local terms energy: -121.277729 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -327.516486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.516486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.308286 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.886 local terms energy: -101.581460 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 18.792 (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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -485.823295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.823295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.401290 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.085 local terms energy: -134.432140 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -42.437 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: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -567.309107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626457 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.449 local terms energy: -153.024423 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -537.858436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.858436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326968 (E_RNA) where: Base-Base interactions energy: -393.334 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.152 local terms energy: -145.840443 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -485.976306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.976306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124950 (E_RNA) where: Base-Base interactions energy: -352.099 where: short stacking energy: -132.937 Base-Backbone interact. energy: 0.992 local terms energy: -142.018322 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 7.149 (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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -472.695885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.695885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212411 (E_RNA) where: Base-Base interactions energy: -357.644 where: short stacking energy: -126.648 Base-Backbone interact. energy: 0.773 local terms energy: -126.340959 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 10.517 (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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -477.077726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.077726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.856425 (E_RNA) where: Base-Base interactions energy: -352.602 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.424 local terms energy: -126.830193 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -471.538965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.538965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.368800 (E_RNA) where: Base-Base interactions energy: -351.593 where: short stacking energy: -131.583 Base-Backbone interact. energy: 4.822 local terms energy: -126.597133 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -468.320307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.320307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.169100 (E_RNA) where: Base-Base interactions energy: -344.903 where: short stacking energy: -134.972 Base-Backbone interact. energy: -1.402 local terms energy: -128.864492 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 6.849 (S_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: 22 Temperature: 1.250000 Total energy: -431.950928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.950928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.951658 (E_RNA) where: Base-Base interactions energy: -316.319 where: short stacking energy: -118.601 Base-Backbone interact. energy: -0.117 local terms energy: -120.515662 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -500.081805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243367 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.104 local terms energy: -125.384083 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -394.330666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.330666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.825431 (E_RNA) where: Base-Base interactions energy: -303.028 where: short stacking energy: -106.866 Base-Backbone interact. energy: -1.200 local terms energy: -105.597778 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 15.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -576.448845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627841 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -159.840 Base-Backbone interact. energy: -1.047 local terms energy: -156.178364 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -46.597 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -538.303987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207635 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -148.332 Base-Backbone interact. energy: 3.362 local terms energy: -149.878340 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -42.379 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -484.224933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.341640 (E_RNA) where: Base-Base interactions energy: -355.417 where: short stacking energy: -132.499 Base-Backbone interact. energy: 0.174 local terms energy: -134.098836 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -477.233307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.024447 (E_RNA) where: Base-Base interactions energy: -351.865 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.892 local terms energy: -135.267008 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -476.059288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.059288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.958255 (E_RNA) where: Base-Base interactions energy: -338.092 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.238 local terms energy: -139.628156 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -467.408578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.408578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.595739 (E_RNA) where: Base-Base interactions energy: -358.444 where: short stacking energy: -132.203 Base-Backbone interact. energy: -1.190 local terms energy: -113.962120 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -450.409705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.409705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.055612 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -126.189 Base-Backbone interact. energy: 0.349 local terms energy: -130.914560 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -539.903493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.176443 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.002 local terms energy: -132.576777 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -46.291 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -430.758915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.758915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.790065 (E_RNA) where: Base-Base interactions energy: -316.157 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.241 local terms energy: -121.391821 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 7.031 (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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -483.551735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.551735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.704266 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -143.938 Base-Backbone interact. energy: 1.243 local terms energy: -121.846023 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -42.426 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -583.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852171 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.162 local terms energy: -159.013389 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -535.660245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229150 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.078 local terms energy: -150.170527 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -42.375 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -494.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.506679 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -127.847 Base-Backbone interact. energy: 0.537 local terms energy: -137.163739 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 3.615 (S_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: 24 Temperature: 1.050000 Total energy: -481.069931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.608568 (E_RNA) where: Base-Base interactions energy: -356.042 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.150 local terms energy: -133.416910 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 8.539 (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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -479.372749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772549 (E_RNA) where: Base-Base interactions energy: -365.669 where: short stacking energy: -130.478 Base-Backbone interact. energy: 0.488 local terms energy: -123.591205 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -469.967293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.967293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.692168 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -137.011 Base-Backbone interact. energy: 4.967 local terms energy: -122.287904 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -37.078 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -546.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479062 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.043 local terms energy: -143.488231 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -457.851984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.851984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.568221 (E_RNA) where: Base-Base interactions energy: -330.132 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.138 local terms energy: -134.297738 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 6.716 (S_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: -545.093007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424914 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.022 local terms energy: -135.708155 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.898 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -416.538034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.538034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.379266 (E_RNA) where: Base-Base interactions energy: -313.470 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.367 local terms energy: -115.542491 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 12.841 (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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -583.374535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809346 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -157.747 Base-Backbone interact. energy: 0.142 local terms energy: -161.447198 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -46.179 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -536.612769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703901 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.032 local terms energy: -147.057153 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -478.571554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.571554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.248286 (E_RNA) where: Base-Base interactions energy: -355.649 where: short stacking energy: -134.025 Base-Backbone interact. energy: 0.116 local terms energy: -125.715393 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -484.835882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.835882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181397 (E_RNA) where: Base-Base interactions energy: -351.155 where: short stacking energy: -123.314 Base-Backbone interact. energy: 1.457 local terms energy: -143.482471 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -471.935188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.935188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.748237 (E_RNA) where: Base-Base interactions energy: -347.014 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.706 local terms energy: -131.028160 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 6.813 (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: 25 Temperature: 1.150000 Total energy: -565.081923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270944 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.010 local terms energy: -153.052044 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -484.471473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.471473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603198 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.946 local terms energy: -129.462128 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 9.132 (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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -556.468273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089507 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.012 local terms energy: -151.446786 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -51.030 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -434.731440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642603 (E_RNA) where: Base-Base interactions energy: -317.702 where: short stacking energy: -120.890 Base-Backbone interact. energy: 1.167 local terms energy: -123.933785 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -411.844081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.844081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.503805 (E_RNA) where: Base-Base interactions energy: -303.701 where: short stacking energy: -120.869 Base-Backbone interact. energy: 2.816 local terms energy: -118.618999 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -578.904188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288566 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.255 local terms energy: -152.755517 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -532.800111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.715271 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -146.148 Base-Backbone interact. energy: 0.269 local terms energy: -147.423454 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -41.502 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -502.284297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274617 (E_RNA) where: Base-Base interactions energy: -367.016 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.074 local terms energy: -141.184140 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -472.771730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.771730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.321694 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -132.446 Base-Backbone interact. energy: 0.416 local terms energy: -132.590893 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -578.359179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659048 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.002 local terms energy: -152.217131 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -472.154084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.154084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.448661 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -126.214 Base-Backbone interact. energy: 1.205 local terms energy: -140.670376 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 9.295 (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: 26 Temperature: 1.200000 Total energy: -559.820138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317879 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -157.533 Base-Backbone interact. energy: 0.128 local terms energy: -147.609060 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -48.921 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -463.518631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.518631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.277916 (E_RNA) where: Base-Base interactions energy: -346.844 where: short stacking energy: -125.078 Base-Backbone interact. energy: -1.647 local terms energy: -119.786987 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -419.959369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.959369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.062058 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.158 local terms energy: -128.538079 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -413.551720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.551720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.360183 (E_RNA) where: Base-Base interactions energy: -299.921 where: short stacking energy: -106.575 Base-Backbone interact. energy: 1.827 local terms energy: -122.266455 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -582.035784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166256 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -161.792 Base-Backbone interact. energy: 0.656 local terms energy: -151.965898 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -512.589315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.032128 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.638 local terms energy: -140.807692 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -531.764534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613211 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.237 local terms energy: -142.074164 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -586.961953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364927 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.146267 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -462.953006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.500332 (E_RNA) where: Base-Base interactions energy: -346.635 where: short stacking energy: -121.966 Base-Backbone interact. energy: 1.567 local terms energy: -121.642366 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -567.109260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326519 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.001 local terms energy: -146.524972 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -45.217 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: 27 Temperature: 1.200000 Total energy: -463.377407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.672825 (E_RNA) where: Base-Base interactions energy: -352.573 where: short stacking energy: -125.616 Base-Backbone interact. energy: 5.707 local terms energy: -124.807519 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -480.788511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.393609 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -128.113 Base-Backbone interact. energy: 2.576 local terms energy: -125.485687 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 4.605 (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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -425.050841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.050841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.009037 (E_RNA) where: Base-Base interactions energy: -321.178 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.201 local terms energy: -111.629922 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -403.502073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.502073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.126604 (E_RNA) where: Base-Base interactions energy: -309.858 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.149 local terms energy: -101.119486 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -577.637971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028807 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.227 local terms energy: -155.493831 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -45.583 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -514.998487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.998487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.996370 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -142.253 Base-Backbone interact. energy: 2.871 local terms energy: -134.836072 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -34.801 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -591.913843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139524 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -160.748939 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.931 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -517.280288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.280288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936989 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.091 local terms energy: -135.363653 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -40.319 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -575.859863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077369 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.009 local terms energy: -150.370707 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -451.046981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.046981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.538032 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.376 local terms energy: -130.274463 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -469.223342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.531992 (E_RNA) where: Base-Base interactions energy: -348.673 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.603 local terms energy: -129.255750 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 9.309 (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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -455.095690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.283178 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -122.728 Base-Backbone interact. energy: -0.219 local terms energy: -113.118747 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -423.619769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.619769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.941994 (E_RNA) where: Base-Base interactions energy: -324.005 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.368 local terms energy: -105.569270 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -408.239700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.239700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.117191 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -110.040 Base-Backbone interact. energy: 0.511 local terms energy: -121.891397 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 6.877 (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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -583.046536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282727 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.273 local terms energy: -156.609822 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -593.120134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416573 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.001 local terms energy: -161.417890 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -510.074500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.074500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.923902 (E_RNA) where: Base-Base interactions energy: -379.344 where: short stacking energy: -154.158 Base-Backbone interact. energy: 0.011 local terms energy: -133.590510 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -39.639 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -580.905484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143891 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.002 local terms energy: -146.927573 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -49.562 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -522.419985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.419985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553869 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.212 local terms energy: -139.023215 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -470.675404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.675404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.904829 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.488 local terms energy: -130.965064 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 12.229 (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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -435.442189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.442189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.096983 (E_RNA) where: Base-Base interactions energy: -322.682 where: short stacking energy: -112.570 Base-Backbone interact. energy: 0.898 local terms energy: -121.008968 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -470.859631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.859631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.686470 (E_RNA) where: Base-Base interactions energy: -343.237 where: short stacking energy: -121.363 Base-Backbone interact. energy: -2.169 local terms energy: -131.280756 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 5.827 (S_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: 29 Temperature: 1.300000 Total energy: -438.228967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.228967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796621 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -124.536 Base-Backbone interact. energy: 0.300 local terms energy: -119.497294 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -36.385 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: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -433.545292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.545292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.696870 (E_RNA) where: Base-Base interactions energy: -321.498 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.119 local terms energy: -115.774919 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -600.551802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038494 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.004 local terms energy: -161.880254 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -591.830748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016248 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.269 local terms energy: -158.732632 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.514 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -588.416844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924900 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.002 local terms energy: -153.916287 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -519.445284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988218 (E_RNA) where: Base-Base interactions energy: -376.563 where: short stacking energy: -144.280 Base-Backbone interact. energy: 2.046 local terms energy: -147.470406 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -514.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.656201 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.432 local terms energy: -130.980123 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -495.736399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.736399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276171 (E_RNA) where: Base-Base interactions energy: -372.268 where: short stacking energy: -141.751 Base-Backbone interact. energy: 2.243 local terms energy: -136.251841 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -475.440641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.440641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.312215 (E_RNA) where: Base-Base interactions energy: -355.925 where: short stacking energy: -129.905 Base-Backbone interact. energy: 2.879 local terms energy: -128.266306 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -442.301492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.301492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.241609 (E_RNA) where: Base-Base interactions energy: -337.804 where: short stacking energy: -130.507 Base-Backbone interact. energy: 0.247 local terms energy: -113.482027 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -405.248645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.248645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.136882 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -112.948 Base-Backbone interact. energy: -0.118 local terms energy: -116.897778 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -415.681792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.681792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.222508 (E_RNA) where: Base-Base interactions energy: -312.961 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.736 local terms energy: -109.877464 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -603.202951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228358 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -166.746181 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.830 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -595.442767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696824 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.010 local terms energy: -156.807974 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.304 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: 31 Temperature: 1.000000 Total energy: -580.741019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.741019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947734 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.211 local terms energy: -155.655853 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -46.153 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -517.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607892 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.006 local terms energy: -135.277726 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.496 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -493.519834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.519834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019438 (E_RNA) where: Base-Base interactions energy: -363.795 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.215 local terms energy: -131.009620 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -36.351 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -489.061797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.061797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210561 (E_RNA) where: Base-Base interactions energy: -361.817 where: short stacking energy: -138.897 Base-Backbone interact. energy: 0.777 local terms energy: -133.170049 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.991 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -461.875552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.875552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.827043 (E_RNA) where: Base-Base interactions energy: -341.793 where: short stacking energy: -131.898 Base-Backbone interact. energy: 1.833 local terms energy: -133.020789 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 10.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -429.620448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.620448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785373 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -117.423 Base-Backbone interact. energy: -0.342 local terms energy: -120.264903 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 4.165 (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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -390.588589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.895014 (E_RNA) where: Base-Base interactions energy: -288.686 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.234 local terms energy: -107.492377 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -411.630668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.630668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.684427 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -124.131 Base-Backbone interact. energy: 0.421 local terms energy: -100.063282 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -7.301 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -605.525439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.525439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.607732 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.007 local terms energy: -161.998252 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.640 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: 32 Temperature: 0.950000 Total energy: -600.564020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743954 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.041 local terms energy: -165.331942 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -52.134 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -567.546020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720384 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.539 local terms energy: -147.348741 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -46.653 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -513.097185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.228108 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -144.187 Base-Backbone interact. energy: 2.779 local terms energy: -126.946615 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -501.555816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.555816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.024947 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -131.718 Base-Backbone interact. energy: 0.939 local terms energy: -147.064960 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.469 (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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -508.079996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.079996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.670226 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -140.873 Base-Backbone interact. energy: -1.061 local terms energy: -128.700151 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -454.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.875310 (E_RNA) where: Base-Base interactions energy: -340.365 where: short stacking energy: -129.551 Base-Backbone interact. energy: -1.351 local terms energy: -126.158938 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 13.653 (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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -427.546686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.546686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.991647 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.100 local terms energy: -111.580950 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 5.445 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -426.856087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.856087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.422771 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -116.550 Base-Backbone interact. energy: 2.516 local terms energy: -113.154320 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -389.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.070296 (E_RNA) where: Base-Base interactions energy: -284.043 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.879 local terms energy: -116.460680 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.808656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.808656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865752 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.027 local terms energy: -167.387489 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -51.440 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: 33 Temperature: 0.950000 Total energy: -575.620105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795806 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.672 local terms energy: -157.618824 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -45.648 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: 33 Temperature: 1.000000 Total energy: -588.689076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975935 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.000 local terms energy: -152.607965 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -50.642 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: 33 Temperature: 1.050000 Total energy: -500.284351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.284351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.082769 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.801 local terms energy: -139.488639 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -514.250783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.250783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366428 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.047 local terms energy: -127.890447 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -512.803382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.932176 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -133.920 Base-Backbone interact. energy: -1.242 local terms energy: -148.664436 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -460.173156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.173156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.320743 (E_RNA) where: Base-Base interactions energy: -342.095 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.447 local terms energy: -130.778895 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 13.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -453.863113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.422696 (E_RNA) where: Base-Base interactions energy: -331.970 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.743 local terms energy: -125.709220 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -406.122888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.122888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.580691 (E_RNA) where: Base-Base interactions energy: -290.752 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.274 local terms energy: -122.554728 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -384.424953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311269 (E_RNA) where: Base-Base interactions energy: -294.235 where: short stacking energy: -105.968 Base-Backbone interact. energy: 0.398 local terms energy: -100.459997 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -591.104879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419339 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.317 local terms energy: -161.834008 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -596.805955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311281 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.163 local terms energy: -168.414208 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.350 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -602.718988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944911 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.003 local terms energy: -162.661661 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.308 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: 34 Temperature: 1.050000 Total energy: -524.532038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507421 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.629 local terms energy: -144.805497 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -35.787 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -500.104337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.104337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493826 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -131.814 Base-Backbone interact. energy: -0.937 local terms energy: -139.851029 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -513.126842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.972948 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.022 local terms energy: -130.340495 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -466.141264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.141264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.030246 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -121.729 Base-Backbone interact. energy: 0.597 local terms energy: -125.020575 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 2.889 (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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -456.859200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.859200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.014354 (E_RNA) where: Base-Base interactions energy: -338.755 where: short stacking energy: -125.562 Base-Backbone interact. energy: 0.310 local terms energy: -130.834401 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 12.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -423.835972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.835972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084914 (E_RNA) where: Base-Base interactions energy: -309.404 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.759 local terms energy: -116.921989 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -399.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.360008 (E_RNA) where: Base-Base interactions energy: -296.984 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.460 local terms energy: -110.916373 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -589.492071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772197 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.207 local terms energy: -161.521846 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -47.511 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -599.815110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881403 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.001 local terms energy: -158.325263 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.251 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -597.536304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.837235 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.157 local terms energy: -163.014436 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -515.498359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.498359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081922 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -140.309 Base-Backbone interact. energy: 1.047 local terms energy: -137.104708 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -505.696255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.249991 (E_RNA) where: Base-Base interactions energy: -365.708 where: short stacking energy: -130.216 Base-Backbone interact. energy: 0.468 local terms energy: -141.009753 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -463.835265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.835265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.305929 (E_RNA) where: Base-Base interactions energy: -340.218 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.765 local terms energy: -125.433201 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -486.890203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.890203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380277 (E_RNA) where: Base-Base interactions energy: -350.032 where: short stacking energy: -128.105 Base-Backbone interact. energy: 1.449 local terms energy: -140.797481 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -426.694158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.694158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.037475 (E_RNA) where: Base-Base interactions energy: -305.904 where: short stacking energy: -111.486 Base-Backbone interact. energy: -2.080 local terms energy: -123.053390 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -431.329878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.329878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.747980 (E_RNA) where: Base-Base interactions energy: -326.034 where: short stacking energy: -118.194 Base-Backbone interact. energy: -0.719 local terms energy: -117.013996 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -431.379884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.379884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.223356 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -108.852 Base-Backbone interact. energy: -0.320 local terms energy: -111.375806 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -30.269 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -606.701405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723424 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.005 local terms energy: -163.471915 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -584.980162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241602 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.185 local terms energy: -158.497895 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -46.924 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -593.352900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856594 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.003 local terms energy: -157.709478 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.832 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -508.487715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.487715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192846 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -140.870 Base-Backbone interact. energy: 0.398 local terms energy: -134.843348 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -523.883445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.335766 (E_RNA) where: Base-Base interactions energy: -398.976 where: short stacking energy: -146.004 Base-Backbone interact. energy: 0.354 local terms energy: -125.713934 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -464.680191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.680191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.671427 (E_RNA) where: Base-Base interactions energy: -347.840 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.854 local terms energy: -121.977293 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -480.633155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.633155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.642514 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.006 local terms energy: -128.828951 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -419.981448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.981448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.524181 (E_RNA) where: Base-Base interactions energy: -306.943 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.179 local terms energy: -123.402188 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -436.566952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.566952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933562 (E_RNA) where: Base-Base interactions energy: -335.324 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.753 local terms energy: -114.856458 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 14.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -402.003539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.003539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.453174 (E_RNA) where: Base-Base interactions energy: -292.054 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.506 local terms energy: -116.849436 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -603.298540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.697692 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.003 local terms energy: -162.313765 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -611.395359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.395359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.605539 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.001 local terms energy: -168.584335 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -571.756187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971889 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.304 local terms energy: -157.360708 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -45.628 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -529.177359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791058 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.180 local terms energy: -143.470179 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -509.549839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.549839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.499201 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -144.675 Base-Backbone interact. energy: -1.529 local terms energy: -139.286696 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -40.227 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -486.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.361094 (E_RNA) where: Base-Base interactions energy: -358.859 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.041 local terms energy: -132.461224 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 4.565 (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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -464.691080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.611019 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -122.223 Base-Backbone interact. energy: 0.370 local terms energy: -124.561476 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -31.490 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -455.211806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.211806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882196 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.149 local terms energy: -130.901177 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -413.728805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.728805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.954232 (E_RNA) where: Base-Base interactions energy: -303.684 where: short stacking energy: -117.914 Base-Backbone interact. energy: 0.227 local terms energy: -117.497555 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -426.372845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.372845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.228937 (E_RNA) where: Base-Base interactions energy: -314.910 where: short stacking energy: -115.872 Base-Backbone interact. energy: 2.681 local terms energy: -121.231449 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -599.043890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256216 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.002 local terms energy: -159.983965 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.797 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -611.944626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122689 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -173.407060 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -573.162741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452474 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.263 local terms energy: -154.289428 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -535.535474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.941758 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.375 local terms energy: -148.326086 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -498.447475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.447475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.211442 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -137.895 Base-Backbone interact. energy: -1.572 local terms energy: -132.699496 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -500.597494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.597494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.688217 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.767 local terms energy: -126.599197 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -452.609926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.609926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.170549 (E_RNA) where: Base-Base interactions energy: -336.661 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.886 local terms energy: -122.622973 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -445.701676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.701676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.910668 (E_RNA) where: Base-Base interactions energy: -322.714 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.100 local terms energy: -127.096448 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 4.209 (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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -409.800554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.800554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.727426 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.130 local terms energy: -115.048719 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 6.927 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -405.031150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.031150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.827210 (E_RNA) where: Base-Base interactions energy: -302.617 where: short stacking energy: -116.445 Base-Backbone interact. energy: 0.271 local terms energy: -119.481924 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 16.796 (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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -612.225048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.225048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.261207 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.001 local terms energy: -161.552571 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -603.786046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906996 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -171.781881 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -50.434 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -584.174067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276036 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.130 local terms energy: -162.850395 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.383 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -500.650979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.650979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.704563 (E_RNA) where: Base-Base interactions energy: -363.208 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.006 local terms energy: -140.490239 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -522.319931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.319931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.531111 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.846 local terms energy: -134.266044 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.344 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -484.102916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.102916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456712 (E_RNA) where: Base-Base interactions energy: -352.728 where: short stacking energy: -129.969 Base-Backbone interact. energy: 0.161 local terms energy: -141.889328 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 10.354 (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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -484.480586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.480586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.259492 (E_RNA) where: Base-Base interactions energy: -364.087 where: short stacking energy: -135.500 Base-Backbone interact. energy: -1.009 local terms energy: -127.164324 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -453.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.934164 (E_RNA) where: Base-Base interactions energy: -341.346 where: short stacking energy: -128.197 Base-Backbone interact. energy: 0.136 local terms energy: -114.724754 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -408.720554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.917555 (E_RNA) where: Base-Base interactions energy: -306.550 where: short stacking energy: -117.510 Base-Backbone interact. energy: -0.097 local terms energy: -110.535586 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -404.831830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.831830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.528907 (E_RNA) where: Base-Base interactions energy: -288.913 where: short stacking energy: -107.419 Base-Backbone interact. energy: -1.711 local terms energy: -124.904558 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -607.566103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921305 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.008 local terms energy: -170.906726 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -595.969562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049693 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.048 local terms energy: -167.934763 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.981 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -588.609816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816775 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.050 local terms energy: -159.378955 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -51.953 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -514.068724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.947941 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.077 local terms energy: -133.915759 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -39.470 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -527.915121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.915121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388105 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -142.370 Base-Backbone interact. energy: -1.382 local terms energy: -140.985656 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -468.884160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.884160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900828 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.146 local terms energy: -125.210235 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -515.338686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.338686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.413818 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.559 local terms energy: -129.318372 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -448.886242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.886242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.943160 (E_RNA) where: Base-Base interactions energy: -328.921 where: short stacking energy: -122.334 Base-Backbone interact. energy: 1.701 local terms energy: -124.723680 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -416.731034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.731034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.063555 (E_RNA) where: Base-Base interactions energy: -313.363 where: short stacking energy: -118.462 Base-Backbone interact. energy: 6.650 local terms energy: -118.350425 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -386.005197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.005197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248917 (E_RNA) where: Base-Base interactions energy: -281.287 where: short stacking energy: -104.124 Base-Backbone interact. energy: 1.052 local terms energy: -117.499590 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -608.384875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.622409 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.163 local terms energy: -169.439648 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.644 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -597.757694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.980752 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.585 local terms energy: -161.815517 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -589.644238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655931 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.291 local terms energy: -157.997289 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -543.812520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369758 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -141.973 Base-Backbone interact. energy: 4.633 local terms energy: -146.774449 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -523.336450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.336450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896704 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -141.404 Base-Backbone interact. energy: -1.162 local terms energy: -141.069514 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -522.415881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.415881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.761259 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.583 local terms energy: -134.398293 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -438.010044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.010044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.833399 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.245 local terms energy: -119.457034 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -456.498360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.498360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907364 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.854 local terms energy: -137.094879 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -422.679141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.679141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789031 (E_RNA) where: Base-Base interactions energy: -329.960 where: short stacking energy: -113.866 Base-Backbone interact. energy: 0.919 local terms energy: -99.747687 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -399.227702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.227702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.330607 (E_RNA) where: Base-Base interactions energy: -305.093 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.205 local terms energy: -102.312988 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -612.528360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.528360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.648893 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.280 local terms energy: -169.910946 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -588.246184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607609 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.075 local terms energy: -157.161062 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -550.665966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952687 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.332 local terms energy: -155.881419 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -39.501 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -579.346469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700536 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -151.373755 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.353 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -522.427345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.427345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192672 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -143.463 Base-Backbone interact. energy: -0.444 local terms energy: -141.453243 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -511.045111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.045111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612834 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -143.579 Base-Backbone interact. energy: 2.715 local terms energy: -138.090435 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -434.098780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.098780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.819583 (E_RNA) where: Base-Base interactions energy: -327.332 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.812 local terms energy: -115.674839 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 9.721 (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: 42 Temperature: 1.250000 Total energy: -446.711152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.711152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298177 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -117.500 Base-Backbone interact. energy: -0.858 local terms energy: -115.383316 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -36.042 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -411.702905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.702905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.935904 (E_RNA) where: Base-Base interactions energy: -317.043 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.336 local terms energy: -101.556954 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -397.221212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.221212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.440212 (E_RNA) where: Base-Base interactions energy: -292.832 where: short stacking energy: -102.663 Base-Backbone interact. energy: -0.017 local terms energy: -109.591185 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -612.758363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.758363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.997490 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -170.836756 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.150 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: 43 Temperature: 0.950000 Total energy: -586.495532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.495532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633648 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.002 local terms energy: -160.263602 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -541.168509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621378 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.121 local terms energy: -145.116162 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -39.288 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -577.690953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017147 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.018 local terms energy: -150.035684 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -547.241151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.241151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784825 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.555 local terms energy: -137.207887 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -509.321320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159995 (E_RNA) where: Base-Base interactions energy: -370.747 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.343 local terms energy: -139.069797 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -453.625868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.625868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.426814 (E_RNA) where: Base-Base interactions energy: -331.236 where: short stacking energy: -126.755 Base-Backbone interact. energy: 0.127 local terms energy: -136.393702 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -471.747179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.747179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643304 (E_RNA) where: Base-Base interactions energy: -344.020 where: short stacking energy: -129.121 Base-Backbone interact. energy: 1.802 local terms energy: -132.425458 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -392.974715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.974715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.060786 (E_RNA) where: Base-Base interactions energy: -298.923 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.865 local terms energy: -105.272340 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -402.102932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.102932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.260681 (E_RNA) where: Base-Base interactions energy: -301.314 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.006 local terms energy: -104.941037 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -28.551 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -610.827595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.951939 (E_RNA) where: Base-Base interactions energy: -448.870 where: short stacking energy: -174.760 Base-Backbone interact. energy: 0.301 local terms energy: -162.382817 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -51.371 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: 44 Temperature: 0.950000 Total energy: -600.519064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654510 (E_RNA) where: Base-Base interactions energy: -440.263 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.003 local terms energy: -160.389057 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -587.629933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890830 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.015 local terms energy: -167.922575 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.783 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: 44 Temperature: 1.050000 Total energy: -547.820665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147828 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.424 local terms energy: -145.208330 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -39.959 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -539.677503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.677503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169673 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -158.310 Base-Backbone interact. energy: -1.089 local terms energy: -129.601919 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -46.426 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -498.176719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.776140 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -129.951 Base-Backbone interact. energy: 0.026 local terms energy: -143.518119 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -484.712567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860734 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.251 local terms energy: -126.912768 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -34.814 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -434.452185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.452185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.237259 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -117.310 Base-Backbone interact. energy: 1.226 local terms energy: -122.741787 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -403.570639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.570639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.758461 (E_RNA) where: Base-Base interactions energy: -311.609 where: short stacking energy: -114.034 Base-Backbone interact. energy: 1.592 local terms energy: -108.741721 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 15.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -367.537788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.537788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.000066 (E_RNA) where: Base-Base interactions energy: -271.578 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.657 local terms energy: -100.765636 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 5.462 (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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -604.172662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308285 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.594946 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -603.541359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.845951 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.002 local terms energy: -168.097689 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.483 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -587.677286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918627 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.698 local terms energy: -154.256826 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -47.126 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -564.967155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451297 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.657 local terms energy: -145.020453 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -521.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.867687 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -140.562 Base-Backbone interact. energy: 0.632 local terms energy: -136.673276 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -523.159460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092865 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.803 local terms energy: -143.055608 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -485.255606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.255606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.021691 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -139.237 Base-Backbone interact. energy: 0.602 local terms energy: -127.161898 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -447.186893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.142726 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -125.137 Base-Backbone interact. energy: 0.679 local terms energy: -123.474715 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 10.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -360.349853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.349853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.823055 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -90.965 Base-Backbone interact. energy: -1.032 local terms energy: -121.461598 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -365.931701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.065117 (E_RNA) where: Base-Base interactions energy: -280.296 where: short stacking energy: -102.061 Base-Backbone interact. energy: 1.038 local terms energy: -95.807891 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 9.133 (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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.709243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.709243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949923 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.000 local terms energy: -168.646872 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -603.148229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244879 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -169.530 Base-Backbone interact. energy: 0.261 local terms energy: -159.608733 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -594.928027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.928027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111198 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.003 local terms energy: -159.671881 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.412 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -554.989794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054842 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.571 local terms energy: -140.647501 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -44.469 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -525.843296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.843296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177601 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -147.548 Base-Backbone interact. energy: 4.593 local terms energy: -141.057544 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -40.009 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -522.801895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541703 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -134.471 Base-Backbone interact. energy: -0.293 local terms energy: -151.817544 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -35.868 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -480.587197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.587197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530263 (E_RNA) where: Base-Base interactions energy: -357.521 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.684 local terms energy: -126.325110 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -453.566324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.566324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.741477 (E_RNA) where: Base-Base interactions energy: -333.562 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.625 local terms energy: -131.555025 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -407.686526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.686526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.976268 (E_RNA) where: Base-Base interactions energy: -291.324 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.845 local terms energy: -125.150265 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -346.901649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.901649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.932575 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -106.617 Base-Backbone interact. energy: 1.894 local terms energy: -97.776055 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -610.248577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.248577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.285731 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.042 local terms energy: -166.545355 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -597.215850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341189 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.001 local terms energy: -156.207523 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.633 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: 47 Temperature: 1.000000 Total energy: -593.710999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.710999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078569 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.547657 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -50.735 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -548.936264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.936264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293859 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.352 local terms energy: -146.473634 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -532.076403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.076403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615634 (E_RNA) where: Base-Base interactions energy: -407.409 where: short stacking energy: -146.857 Base-Backbone interact. energy: 2.307 local terms energy: -127.514121 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -37.598 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: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -510.855494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.855494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.741597 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.292 local terms energy: -126.925513 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -497.835660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.835660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.982417 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -131.959 Base-Backbone interact. energy: -0.097 local terms energy: -126.759945 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -449.604566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.604566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.463836 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.636 local terms energy: -124.704468 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -391.298527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.298527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.018721 (E_RNA) where: Base-Base interactions energy: -298.366 where: short stacking energy: -116.230 Base-Backbone interact. energy: -1.124 local terms energy: -100.983426 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -330.222963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.222963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.902881 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -95.277 Base-Backbone interact. energy: 0.578 local terms energy: -107.985318 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 15.680 (S_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: 48 Temperature: 0.900000 Total energy: -601.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150295 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.000 local terms energy: -163.644902 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.966 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -600.414624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490681 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.005 local terms energy: -171.347077 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.434 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -596.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345966 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.002 local terms energy: -157.716535 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.045 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -567.596747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.596747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971017 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.262 local terms energy: -143.327459 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -527.834068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.834068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164370 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.236 local terms energy: -147.194437 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -525.958918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.486354 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -141.498 Base-Backbone interact. energy: 1.638 local terms energy: -139.103578 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -506.438405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.438405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975599 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.679 local terms energy: -138.951943 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -37.128 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: 48 Temperature: 1.250000 Total energy: -453.983173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.983173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.010578 (E_RNA) where: Base-Base interactions energy: -330.039 where: short stacking energy: -128.365 Base-Backbone interact. energy: 2.527 local terms energy: -140.498325 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 14.027 (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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -387.818640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.180704 (E_RNA) where: Base-Base interactions energy: -282.882 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.336 local terms energy: -112.962289 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 8.362 (S_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: 48 Temperature: 1.350000 Total energy: -342.835631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.308552 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -92.391 Base-Backbone interact. energy: 5.990 local terms energy: -90.023965 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -610.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.862039 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.002 local terms energy: -163.473453 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.956 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -602.827230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.827230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966009 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.004 local terms energy: -173.866033 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.203 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -594.121932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.292692 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.001 local terms energy: -163.781865 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -574.679616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.679616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883186 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.479 local terms energy: -157.796203 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -521.427314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.383013 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -138.816 Base-Backbone interact. energy: 3.064 local terms energy: -141.873597 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -507.006695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095244 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.416 local terms energy: -137.415332 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -524.668095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272986 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -144.361 Base-Backbone interact. energy: 0.313 local terms energy: -140.246535 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -38.077 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -427.237124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.237124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.697002 (E_RNA) where: Base-Base interactions energy: -320.094 where: short stacking energy: -117.618 Base-Backbone interact. energy: 4.255 local terms energy: -119.857953 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -457.147226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.147226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.088619 (E_RNA) where: Base-Base interactions energy: -343.137 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.291 local terms energy: -126.725483 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -310.045733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.045733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.146604 (E_RNA) where: Base-Base interactions energy: -217.145 where: short stacking energy: -78.393 Base-Backbone interact. energy: -0.535 local terms energy: -108.466487 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 16.101 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -615.604007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.604007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.912253 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.001 local terms energy: -177.594221 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.289594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.333605 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.000 local terms energy: -161.260447 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.724 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -592.418621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599190 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.388 local terms energy: -161.177096 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.152 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -566.878010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.089274 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -159.611 Base-Backbone interact. energy: 0.835 local terms energy: -142.592949 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -46.415 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -525.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495411 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.006 local terms energy: -125.325259 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -516.609893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.609893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.311448 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.869 local terms energy: -133.076235 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -529.402163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.402163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.801984 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.566 local terms energy: -128.574523 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -426.813934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.813934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.537067 (E_RNA) where: Base-Base interactions energy: -305.709 where: short stacking energy: -113.580 Base-Backbone interact. energy: -0.157 local terms energy: -124.670918 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 3.723 (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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -461.898057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.898057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.841461 (E_RNA) where: Base-Base interactions energy: -353.525 where: short stacking energy: -132.034 Base-Backbone interact. energy: -1.280 local terms energy: -118.036427 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -356.642227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.642227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560590 (E_RNA) where: Base-Base interactions energy: -255.105 where: short stacking energy: -95.839 Base-Backbone interact. energy: 1.078 local terms energy: -116.533076 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 13.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -606.267476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.267476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637183 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -167.818135 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.370 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -606.432076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590975 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.004 local terms energy: -169.374676 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -590.789729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.789729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443105 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.006 local terms energy: -160.868785 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.802 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -563.974422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434656 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.315 local terms energy: -148.966757 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -539.403926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.403926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783038 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -152.606 Base-Backbone interact. energy: -1.387 local terms energy: -144.426286 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -513.189592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.963903 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.654 local terms energy: -139.236095 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -509.550413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.550413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617713 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -130.237 Base-Backbone interact. energy: 4.872 local terms energy: -145.749347 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -446.252486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.252486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.777086 (E_RNA) where: Base-Base interactions energy: -331.810 where: short stacking energy: -125.786 Base-Backbone interact. energy: -0.818 local terms energy: -126.148792 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 12.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -417.907459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.907459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.719637 (E_RNA) where: Base-Base interactions energy: -304.475 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.021 local terms energy: -120.242228 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -374.041425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.041425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.077391 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.352 local terms energy: -118.798132 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -613.230810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.230810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.353972 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.000 local terms energy: -171.524450 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -599.313084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614572 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -160.688 Base-Backbone interact. energy: 0.852 local terms energy: -167.779678 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -592.418677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671121 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -162.188729 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.591 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -572.610990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086648 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.618 local terms energy: -153.902457 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.335 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -545.643617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.643617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.448964 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.050 local terms energy: -150.837766 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -40.681 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -517.298655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.298655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.500658 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.302 local terms energy: -139.746547 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -37.371 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -500.449077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.449077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.047038 (E_RNA) where: Base-Base interactions energy: -366.837 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.017 local terms energy: -137.192652 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -440.772452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.772452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508891 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -123.959 Base-Backbone interact. energy: 0.765 local terms energy: -123.644713 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 13.736 (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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -405.047499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.047499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.361871 (E_RNA) where: Base-Base interactions energy: -300.839 where: short stacking energy: -119.103 Base-Backbone interact. energy: 2.846 local terms energy: -116.369092 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -398.664750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.220619 (E_RNA) where: Base-Base interactions energy: -295.539 where: short stacking energy: -103.204 Base-Backbone interact. energy: 3.724 local terms energy: -114.406081 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 7.556 (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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -609.626637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795190 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.001 local terms energy: -166.640223 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -599.625940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916312 (E_RNA) where: Base-Base interactions energy: -437.385 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -162.530946 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -605.401343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.401343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.569017 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.001 local terms energy: -158.962337 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.309 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: 53 Temperature: 1.050000 Total energy: -547.100381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.925743 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -146.456 Base-Backbone interact. energy: -1.400 local terms energy: -143.369121 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -558.202483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.202483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465563 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -156.527 Base-Backbone interact. energy: 3.190 local terms energy: -151.875206 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -45.852 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -507.399611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293790 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.803 local terms energy: -131.411288 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -506.039654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.523548 (E_RNA) where: Base-Base interactions energy: -384.621 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.026 local terms energy: -121.876859 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -36.157 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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -458.426397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.426397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193565 (E_RNA) where: Base-Base interactions energy: -337.590 where: short stacking energy: -124.657 Base-Backbone interact. energy: -0.693 local terms energy: -132.508285 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 11.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -423.175819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.175819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.881721 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -119.011 Base-Backbone interact. energy: 2.410 local terms energy: -112.280279 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 5.706 (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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -398.828788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.828788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.591724 (E_RNA) where: Base-Base interactions energy: -306.038 where: short stacking energy: -105.995 Base-Backbone interact. energy: 1.167 local terms energy: -98.126305 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -606.980580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.151267 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.002 local terms energy: -165.932398 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.129 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -600.608190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058419 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.000 local terms energy: -160.280877 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -606.150525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.325456 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -170.492 Base-Backbone interact. energy: 0.033 local terms energy: -164.045678 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.900 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: 54 Temperature: 1.050000 Total energy: -555.829657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.114895 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -152.885 Base-Backbone interact. energy: 2.506 local terms energy: -151.434615 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -570.528584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724073 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.232 local terms energy: -148.993400 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -44.721 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -512.885793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.885793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.153347 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.461 local terms energy: -141.278931 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -509.517769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.517769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.199822 (E_RNA) where: Base-Base interactions energy: -380.933 where: short stacking energy: -132.198 Base-Backbone interact. energy: 0.006 local terms energy: -129.272484 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -38.643 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -429.261619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.261619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.565024 (E_RNA) where: Base-Base interactions energy: -329.066 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.223 local terms energy: -111.972883 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 11.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -430.135974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.135974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.348358 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -118.534 Base-Backbone interact. energy: 0.989 local terms energy: -119.058605 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -394.100806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.100806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.510146 (E_RNA) where: Base-Base interactions energy: -297.719 where: short stacking energy: -106.366 Base-Backbone interact. energy: 1.944 local terms energy: -105.734982 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -613.444074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.444074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.649318 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.241 local terms energy: -174.684660 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.607184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831847 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.144942 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.406 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -595.388227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597629 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.005 local terms energy: -165.171849 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.811 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -576.909602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412379 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.673 local terms energy: -149.797369 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -535.864484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.864484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.087498 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -143.764 Base-Backbone interact. energy: 0.411 local terms energy: -141.334227 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.728 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -517.638286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.638286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.119269 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -135.808 Base-Backbone interact. energy: 0.623 local terms energy: -131.991813 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -36.926 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -507.911245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.911245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519502 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -143.852 Base-Backbone interact. energy: 0.004 local terms energy: -123.823080 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -492.560968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.560968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.853813 (E_RNA) where: Base-Base interactions energy: -373.809 where: short stacking energy: -138.594 Base-Backbone interact. energy: 3.718 local terms energy: -126.762739 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -426.257746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.257746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.228934 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -125.042 Base-Backbone interact. energy: 0.283 local terms energy: -111.103500 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 11.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -412.548345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.548345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.778345 (E_RNA) where: Base-Base interactions energy: -307.926 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.770 local terms energy: -107.082229 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -602.065161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608152 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.001 local terms energy: -168.240074 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.729 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -597.766103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.766103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.919248 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.028013 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -52.241 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: 56 Temperature: 1.000000 Total energy: -590.656149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146930 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.005 local terms energy: -158.693421 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -573.634584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.634584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130830 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.106 local terms energy: -148.402563 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -528.009328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.009328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.283410 (E_RNA) where: Base-Base interactions energy: -385.785 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.596 local terms energy: -146.901933 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -530.549557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.024325 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -146.044 Base-Backbone interact. energy: 0.314 local terms energy: -138.787293 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.774 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -490.887332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.178231 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.763 local terms energy: -130.383383 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 2.291 (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: 56 Temperature: 1.250000 Total energy: -488.539095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.539095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.154632 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.225 local terms energy: -116.526362 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -444.044176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.044176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.655470 (E_RNA) where: Base-Base interactions energy: -339.659 where: short stacking energy: -121.391 Base-Backbone interact. energy: 5.225 local terms energy: -121.221079 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -387.524486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.524486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.689125 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.677 local terms energy: -120.248288 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -609.296409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.296409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484578 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.041 local terms energy: -172.469849 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -52.297 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -612.973543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.973543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101645 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -164.682019 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.676 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -588.044198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.044198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232263 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.014 local terms energy: -161.030831 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -524.737458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.737458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191625 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -141.512 Base-Backbone interact. energy: 4.182 local terms energy: -139.240486 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -39.704 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: 57 Temperature: 1.100000 Total energy: -561.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944602 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.313 local terms energy: -137.009473 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -509.139383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.330514 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.581 local terms energy: -143.175630 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -521.127684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.127684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.097916 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.415 local terms energy: -129.884449 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -439.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.079763 (E_RNA) where: Base-Base interactions energy: -326.932 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.181 local terms energy: -125.966974 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 13.569 (S_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: 57 Temperature: 1.300000 Total energy: -499.705381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.175809 (E_RNA) where: Base-Base interactions energy: -378.953 where: short stacking energy: -139.902 Base-Backbone interact. energy: 2.008 local terms energy: -123.231380 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -39.388 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -395.042679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.042679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.889162 (E_RNA) where: Base-Base interactions energy: -299.159 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.226 local terms energy: -101.504644 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 5.846 (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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.617244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841453 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.002 local terms energy: -165.357996 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -607.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037123 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -165.068296 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -596.749608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892334 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.000 local terms energy: -157.000768 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -527.991684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459347 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -143.859 Base-Backbone interact. energy: 3.314 local terms energy: -143.991549 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 1.468 (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: 58 Temperature: 1.100000 Total energy: -538.493558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007774 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -149.727 Base-Backbone interact. energy: 0.637 local terms energy: -141.295972 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -552.237269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485986 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.437 local terms energy: -142.731819 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -530.649577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.649577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590279 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -141.011 Base-Backbone interact. energy: 0.029 local terms energy: -149.155000 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -42.642 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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -458.587934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.587934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.777387 (E_RNA) where: Base-Base interactions energy: -344.061 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.219 local terms energy: -128.934972 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 14.189 (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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -492.360100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.303489 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -120.962 Base-Backbone interact. energy: 1.983 local terms energy: -129.712776 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -457.593335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.593335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.897321 (E_RNA) where: Base-Base interactions energy: -326.958 where: short stacking energy: -113.465 Base-Backbone interact. energy: 0.780 local terms energy: -132.719774 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 1.304 (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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.640464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009113 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.047 local terms energy: -161.187523 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.610434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.610434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771726 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.002 local terms energy: -161.836295 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.285 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: 59 Temperature: 1.000000 Total energy: -597.194115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265763 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.238 local terms energy: -159.090589 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -537.135819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.135819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.513069 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -143.710 Base-Backbone interact. energy: -1.346 local terms energy: -135.747257 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.816659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073903 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -145.431 Base-Backbone interact. energy: 0.508 local terms energy: -144.066146 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -558.157886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476404 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.151 local terms energy: -142.623950 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -527.088237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.088237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559688 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -146.483 Base-Backbone interact. energy: 0.116 local terms energy: -127.910153 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -494.964065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.964065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.477924 (E_RNA) where: Base-Base interactions energy: -370.749 where: short stacking energy: -135.759 Base-Backbone interact. energy: 1.232 local terms energy: -126.960816 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -37.697 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -436.428588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.428588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079084 (E_RNA) where: Base-Base interactions energy: -339.410 where: short stacking energy: -123.776 Base-Backbone interact. energy: 1.919 local terms energy: -113.588135 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 14.650 (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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -451.157225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.157225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.441883 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -123.673 Base-Backbone interact. energy: 0.584 local terms energy: -124.281688 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.379045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.379045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.534603 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.001 local terms energy: -165.151113 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -52.224 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -603.838904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.027320 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.003 local terms energy: -160.278775 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.716 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: 60 Temperature: 1.000000 Total energy: -590.297025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601663 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.291 local terms energy: -152.328634 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.317 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -529.281232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.281232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000888 (E_RNA) where: Base-Base interactions energy: -392.310 where: short stacking energy: -144.904 Base-Backbone interact. energy: 0.113 local terms energy: -137.803417 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -558.922168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540087 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.717 local terms energy: -153.901142 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -45.663 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -507.277754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.922838 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -135.977 Base-Backbone interact. energy: 2.032 local terms energy: -134.425110 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -502.139185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634142 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.208 local terms energy: -137.677572 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 5.495 (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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -509.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.008248 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -133.562 Base-Backbone interact. energy: 1.393 local terms energy: -136.100298 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -481.840611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.840611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.495645 (E_RNA) where: Base-Base interactions energy: -357.823 where: short stacking energy: -133.048 Base-Backbone interact. energy: 1.127 local terms energy: -126.799514 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -434.364556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.364556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.400906 (E_RNA) where: Base-Base interactions energy: -319.775 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.293 local terms energy: -125.333321 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -599.929617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054048 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.574 local terms energy: -169.020026 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -605.437855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.437855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.623775 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.001 local terms energy: -168.063969 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.696 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -591.757194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828644 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.009 local terms energy: -164.577662 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.101 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -540.852741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200546 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -147.128 Base-Backbone interact. energy: -1.252 local terms energy: -141.299883 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -38.373 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: 61 Temperature: 1.100000 Total energy: -563.165537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307627 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.737 local terms energy: -155.684673 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -531.293419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.810874 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -145.850 Base-Backbone interact. energy: 2.330 local terms energy: -134.215516 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -505.767495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.121412 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.559 local terms energy: -122.696390 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -36.219 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -513.668424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.668424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008197 (E_RNA) where: Base-Base interactions energy: -382.089 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.636 local terms energy: -131.283339 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -479.137364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.137364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751779 (E_RNA) where: Base-Base interactions energy: -359.992 where: short stacking energy: -131.495 Base-Backbone interact. energy: 1.435 local terms energy: -122.195163 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -453.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.022275 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -120.610 Base-Backbone interact. energy: 0.676 local terms energy: -132.366672 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 9.411 (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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.504484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.649594 (E_RNA) where: Base-Base interactions energy: -449.433 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.001 local terms energy: -158.215456 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.898823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.192855 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.001 local terms energy: -165.367821 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -594.277423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571819 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.217 local terms energy: -156.315943 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -536.202586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.202586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931192 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.442 local terms energy: -143.039358 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -552.559902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920878 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -157.029 Base-Backbone interact. energy: 0.399 local terms energy: -142.536815 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -526.322273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868082 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -144.719 Base-Backbone interact. energy: 0.791 local terms energy: -135.281524 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -38.071 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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -529.790623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312537 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.390 local terms energy: -140.161491 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.874 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -497.652355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.030418 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.575 local terms energy: -125.153806 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -37.300 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -486.997482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082592 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.752 local terms energy: -120.273535 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -447.077354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.077354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.220746 (E_RNA) where: Base-Base interactions energy: -341.801 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.994 local terms energy: -115.426181 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 11.143 (S_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: 63 Temperature: 0.900000 Total energy: -609.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991822 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.002 local terms energy: -168.150375 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -52.611 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -597.679454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831473 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.241 local terms energy: -156.906316 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -595.595295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993506 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.001 local terms energy: -161.955555 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -567.269184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483358 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.217 local terms energy: -145.121258 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -540.208548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.208548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310157 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -152.586 Base-Backbone interact. energy: 1.373 local terms energy: -131.554094 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -39.679 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -535.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095997 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -145.881 Base-Backbone interact. energy: 2.827 local terms energy: -146.357828 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -41.629 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: 63 Temperature: 1.200000 Total energy: -528.992562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474441 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -149.585 Base-Backbone interact. energy: 0.703 local terms energy: -131.676109 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -501.436749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.436749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078074 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.732 local terms energy: -129.022690 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -483.799016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.799016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669260 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -129.202 Base-Backbone interact. energy: 0.297 local terms energy: -117.844340 where: bonds (distance) C4'-P energy: -6.323 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -440.377060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.377060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.526076 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -131.859 Base-Backbone interact. energy: 6.623 local terms energy: -118.023680 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -611.656356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.656356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.973788 (E_RNA) where: Base-Base interactions energy: -441.691 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.002 local terms energy: -170.280997 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -51.974 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -606.128160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362184 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.001 local terms energy: -171.224006 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -597.371313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468426 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.000 local terms energy: -156.251238 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.531 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -570.560984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953565 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.110 local terms energy: -147.337549 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -52.040 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -540.423429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.423429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.151930 (E_RNA) where: Base-Base interactions energy: -396.567 where: short stacking energy: -150.304 Base-Backbone interact. energy: 0.314 local terms energy: -144.899103 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -43.762 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -523.102093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.963179 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -147.770 Base-Backbone interact. energy: 0.169 local terms energy: -137.570240 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -40.199 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -518.939734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209480 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.835 local terms energy: -124.099839 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -39.128 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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -498.222270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821512 (E_RNA) where: Base-Base interactions energy: -360.672 where: short stacking energy: -130.613 Base-Backbone interact. energy: 0.347 local terms energy: -138.496077 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -37.408 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -473.096385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.096385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766460 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -129.369 Base-Backbone interact. energy: 0.161 local terms energy: -124.322046 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -453.126642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.126642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.719287 (E_RNA) where: Base-Base interactions energy: -332.621 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.517 local terms energy: -127.770993 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -611.314385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.436938 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.000 local terms energy: -163.706104 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.893 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -600.630397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008553 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.001 local terms energy: -173.326924 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -592.076560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440790 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.003 local terms energy: -153.524380 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -581.756790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923184 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.104 local terms energy: -153.086873 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.240 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -528.971604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168181 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -141.052 Base-Backbone interact. energy: -1.030 local terms energy: -134.239564 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -518.728910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.279798 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -144.942 Base-Backbone interact. energy: 2.568 local terms energy: -135.126835 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -516.073765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.073765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.392645 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.379 local terms energy: -131.941531 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.401 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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -503.368834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.368834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.175722 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -132.283 Base-Backbone interact. energy: 0.117 local terms energy: -132.580010 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -500.633906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.633906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.517966 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -135.335 Base-Backbone interact. energy: -0.457 local terms energy: -131.504968 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -38.402 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -446.164857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.164857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.658558 (E_RNA) where: Base-Base interactions energy: -330.490 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.803 local terms energy: -130.365360 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 15.494 (S_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: 66 Temperature: 0.900000 Total energy: -601.962196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337001 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.000 local terms energy: -162.625197 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -598.200938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318340 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.002 local terms energy: -163.144294 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.738 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -588.628727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915480 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.000 local terms energy: -159.541063 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.867 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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -576.207592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319609 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -152.917 Base-Backbone interact. energy: 0.068 local terms energy: -156.732353 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.326 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: 66 Temperature: 1.100000 Total energy: -541.442165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.442165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696167 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.406 local terms energy: -141.199828 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -521.621611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339856 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -133.260 Base-Backbone interact. energy: 0.096 local terms energy: -133.453001 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -500.604249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.604249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054225 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.491 local terms energy: -128.334109 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -511.449688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.449688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.075941 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -138.807 Base-Backbone interact. energy: 0.691 local terms energy: -137.073818 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -458.890988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.890988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.271370 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.344 local terms energy: -128.060640 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -495.812307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.812307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183668 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -138.791 Base-Backbone interact. energy: 2.356 local terms energy: -129.549744 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -609.748752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.748752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.251945 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -168.484128 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -599.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.846194 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.001 local terms energy: -162.576757 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -51.056 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -595.504628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637438 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.002 local terms energy: -162.205837 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -52.917 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -549.199696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777729 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -146.531 Base-Backbone interact. energy: 0.966 local terms energy: -154.023460 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -571.932258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015997 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.008 local terms energy: -147.890792 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -527.552271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.552271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252360 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.187 local terms energy: -131.040982 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -522.236276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.236276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453787 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.259 local terms energy: -136.454475 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -40.445 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -463.478131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.478131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.821734 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -141.486 Base-Backbone interact. energy: 1.751 local terms energy: -115.696212 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 11.344 (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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -507.035819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.035819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539728 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.274 local terms energy: -139.309316 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -38.022 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -480.213072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.213072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976424 (E_RNA) where: Base-Base interactions energy: -349.684 where: short stacking energy: -130.818 Base-Backbone interact. energy: -1.486 local terms energy: -131.806265 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.457764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975086 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.001 local terms energy: -165.807086 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.116 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -600.329912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399400 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.000 local terms energy: -166.582723 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.549 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -598.059550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.059550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129814 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.001 local terms energy: -164.119467 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.297 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -545.243359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661347 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -153.160 Base-Backbone interact. energy: 0.821 local terms energy: -149.856598 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -573.663876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730033 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -164.838 Base-Backbone interact. energy: 2.777 local terms energy: -146.136774 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -47.884 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -514.162073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.162073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.605634 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -139.256 Base-Backbone interact. energy: 0.601 local terms energy: -129.432271 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -475.972891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.178598 (E_RNA) where: Base-Base interactions energy: -356.227 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.090 local terms energy: -130.861667 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 11.206 (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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -525.583769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.110895 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.634 local terms energy: -134.573643 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -497.221914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.073385 (E_RNA) where: Base-Base interactions energy: -382.887 where: short stacking energy: -143.888 Base-Backbone interact. energy: 1.044 local terms energy: -116.230888 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -489.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.165418 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -128.930 Base-Backbone interact. energy: 2.039 local terms energy: -123.889110 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -41.618 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -604.106580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233274 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.001 local terms energy: -161.126655 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.594 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: 69 Temperature: 0.950000 Total energy: -604.075699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193719 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.042 local terms energy: -162.514150 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.025 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -599.226880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310341 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.002 local terms energy: -160.663044 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -570.215593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513771 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.315 local terms energy: -153.219401 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -535.948656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.948656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240401 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -150.653 Base-Backbone interact. energy: 0.999 local terms energy: -141.263274 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -534.585815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.847331 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -143.049 Base-Backbone interact. energy: 2.716 local terms energy: -143.064704 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -41.306 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -464.594732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.594732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.511887 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -127.898 Base-Backbone interact. energy: 0.681 local terms energy: -126.433346 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 10.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -487.270677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.270677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.022115 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.923 local terms energy: -129.763884 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -492.531607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.531607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130305 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.501 local terms energy: -133.742484 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -38.617 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -491.868284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.868284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.118854 (E_RNA) where: Base-Base interactions energy: -376.101 where: short stacking energy: -138.500 Base-Backbone interact. energy: 4.246 local terms energy: -120.264225 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.857 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.459861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.801699 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.008 local terms energy: -160.224481 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.936 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647853 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.000 local terms energy: -168.088252 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -51.615 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: 70 Temperature: 1.000000 Total energy: -590.382386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678197 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.003 local terms energy: -165.727693 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -575.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622329 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.395 local terms energy: -145.992050 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -535.891598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602329 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.764 local terms energy: -137.177235 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.660 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: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -530.866054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427183 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.545 local terms energy: -142.649302 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -38.727 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -490.893355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.618884 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.536 local terms energy: -124.935082 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -456.329139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.329139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.045835 (E_RNA) where: Base-Base interactions energy: -346.848 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.617 local terms energy: -121.580418 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 12.717 (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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -493.853851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.853851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613480 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -134.339 Base-Backbone interact. energy: 0.070 local terms energy: -123.880572 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.760 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -488.926264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.926264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144067 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -130.669 Base-Backbone interact. energy: 0.345 local terms energy: -136.997134 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -604.330300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.370332 (E_RNA) where: Base-Base interactions energy: -441.922 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.001 local terms energy: -162.446941 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -47.976 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -613.639151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.902073 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.001 local terms energy: -172.368036 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -53.397 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -593.516961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794376 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.003 local terms energy: -161.665319 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -582.071570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504082 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.001 local terms energy: -152.339636 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -524.739640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.739640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.436612 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.600 local terms energy: -145.257905 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -520.940537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.940537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.297936 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -150.068 Base-Backbone interact. energy: 0.082 local terms energy: -131.947089 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.688 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -493.488502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.247792 (E_RNA) where: Base-Base interactions energy: -361.325 where: short stacking energy: -137.596 Base-Backbone interact. energy: 1.403 local terms energy: -135.325862 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -495.763439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.763439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.614770 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.777 local terms energy: -140.701512 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -444.402679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.402679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.187889 (E_RNA) where: Base-Base interactions energy: -323.458 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.215 local terms energy: -132.515517 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -504.857592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.026527 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -143.780 Base-Backbone interact. energy: 1.397 local terms energy: -126.701266 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -614.070945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.070945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.446952 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.044 local terms energy: -166.608267 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.910359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.910359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205625 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -160.908967 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.298 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: 72 Temperature: 1.000000 Total energy: -585.796867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.796867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833003 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.003 local terms energy: -154.635163 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.101 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -588.364251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742874 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.041 local terms energy: -159.175905 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.772 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -534.481011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.481011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.785823 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -139.525 Base-Backbone interact. energy: 2.893 local terms energy: -151.520889 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -37.004 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -504.598717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781777 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -141.405 Base-Backbone interact. energy: -2.299 local terms energy: -138.564362 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -519.352310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.352310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.283552 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -145.350 Base-Backbone interact. energy: 0.164 local terms energy: -140.591435 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -41.183 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -490.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.484060 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -132.690 Base-Backbone interact. energy: -0.291 local terms energy: -128.189677 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.764 (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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -499.493644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.493644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.169653 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.575 local terms energy: -118.551768 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.444 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -390.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.358997 (E_RNA) where: Base-Base interactions energy: -303.834 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.851 local terms energy: -101.731379 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -608.962277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097639 (E_RNA) where: Base-Base interactions energy: -444.528 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.002 local terms energy: -164.567510 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.347 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -596.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239603 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.003 local terms energy: -156.936828 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -592.666811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.666811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134761 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.043 local terms energy: -155.070180 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -582.539965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606833 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.006 local terms energy: -159.060964 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -521.837237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.837237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.659125 (E_RNA) where: Base-Base interactions energy: -375.167 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.273 local terms energy: -147.219163 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -524.220064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.656222 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -135.165 Base-Backbone interact. energy: 0.443 local terms energy: -141.605483 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -39.823 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -508.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.128377 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -132.887 Base-Backbone interact. energy: 0.068 local terms energy: -145.643999 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -495.888408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.888408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.617498 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.974 local terms energy: -117.188545 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -464.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466580 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -125.887 Base-Backbone interact. energy: 0.579 local terms energy: -116.517650 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -392.954982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.954982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.928771 (E_RNA) where: Base-Base interactions energy: -289.225 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.880 local terms energy: -127.823642 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 24.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -611.248719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.248719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.418799 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.001 local terms energy: -169.528906 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -50.516 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -604.663257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860090 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.003 local terms energy: -172.558304 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -584.781320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157952 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.000 local terms energy: -155.861993 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -580.965854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023389 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.000 local terms energy: -158.429961 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -531.940382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.940382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662094 (E_RNA) where: Base-Base interactions energy: -386.894 where: short stacking energy: -143.921 Base-Backbone interact. energy: 0.619 local terms energy: -146.387046 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -536.626304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.626304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.311849 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -141.145 Base-Backbone interact. energy: 1.519 local terms energy: -156.367420 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -42.865 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -535.926866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.926866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174823 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.136 local terms energy: -151.874486 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -499.634409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.634409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225947 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.017 local terms energy: -128.063468 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -39.435 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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -463.884509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.884509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.635992 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -140.635 Base-Backbone interact. energy: 0.617 local terms energy: -110.014230 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -397.604524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.180356 (E_RNA) where: Base-Base interactions energy: -305.772 where: short stacking energy: -105.941 Base-Backbone interact. energy: 1.533 local terms energy: -111.035486 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 15.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -606.725821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902196 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.004 local terms energy: -164.006073 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674828 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.005 local terms energy: -161.030473 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -593.832995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259343 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.011 local terms energy: -166.596676 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.342 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -585.028436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122145 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.005 local terms energy: -147.238844 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -530.195781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848583 (E_RNA) where: Base-Base interactions energy: -391.372 where: short stacking energy: -141.897 Base-Backbone interact. energy: -1.209 local terms energy: -138.267681 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -40.798 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -542.015885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148794 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -143.024 Base-Backbone interact. energy: 0.936 local terms energy: -144.787477 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.395 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -528.718241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.718241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.098543 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -145.066 Base-Backbone interact. energy: -1.317 local terms energy: -136.597734 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -40.820 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -498.516308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.516308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.505798 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -144.586 Base-Backbone interact. energy: 1.718 local terms energy: -130.183939 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -473.822894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.822894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.365184 (E_RNA) where: Base-Base interactions energy: -344.853 where: short stacking energy: -119.479 Base-Backbone interact. energy: 1.913 local terms energy: -132.424633 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -445.301187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.301187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.430998 (E_RNA) where: Base-Base interactions energy: -341.027 where: short stacking energy: -127.473 Base-Backbone interact. energy: -0.956 local terms energy: -115.448130 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 12.130 (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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -606.146198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.146198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494642 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.001 local terms energy: -164.983855 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.675322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826934 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.004 local terms energy: -165.542821 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -598.644755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014939 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.002 local terms energy: -152.446097 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.048 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -576.345462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615043 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.038 local terms energy: -148.095349 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -46.162 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.091419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855945 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -150.778 Base-Backbone interact. energy: 7.474 local terms energy: -153.327885 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -43.188 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -517.725208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.034780 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.691 local terms energy: -127.022643 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.372 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -504.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.785650 (E_RNA) where: Base-Base interactions energy: -377.287 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.576 local terms energy: -131.923308 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.209 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -509.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.641120 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -141.981 Base-Backbone interact. energy: 1.382 local terms energy: -120.456340 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.334 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -443.317339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.317339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.324091 (E_RNA) where: Base-Base interactions energy: -340.605 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.342 local terms energy: -117.394948 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 14.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -465.916007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.916007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.355354 (E_RNA) where: Base-Base interactions energy: -344.890 where: short stacking energy: -130.431 Base-Backbone interact. energy: 0.899 local terms energy: -126.364694 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -35.912 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -607.664223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.664223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126274 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.587 local terms energy: -174.722848 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.968375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176538 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.007 local terms energy: -160.129360 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -597.749647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979349 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.278 local terms energy: -167.974539 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.238 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -586.499793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.677299 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.003 local terms energy: -154.033796 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.595 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -526.763640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314492 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -138.419 Base-Backbone interact. energy: -0.707 local terms energy: -143.102915 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -524.409653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.409653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.235487 (E_RNA) where: Base-Base interactions energy: -392.177 where: short stacking energy: -138.941 Base-Backbone interact. energy: 3.116 local terms energy: -136.175284 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -510.776225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214512 (E_RNA) where: Base-Base interactions energy: -378.042 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.793 local terms energy: -132.379641 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -40.938 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -475.612731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.612731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.096752 (E_RNA) where: Base-Base interactions energy: -351.154 where: short stacking energy: -131.562 Base-Backbone interact. energy: 0.560 local terms energy: -139.664855 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -513.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.181896 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -135.041 Base-Backbone interact. energy: -0.211 local terms energy: -143.801344 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -37.510 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -463.161198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.161198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.276046 (E_RNA) where: Base-Base interactions energy: -340.133 where: short stacking energy: -130.043 Base-Backbone interact. energy: -1.706 local terms energy: -125.437757 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -37.040 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: 78 Temperature: 0.900000 Total energy: -612.479817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.479817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.682264 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.000 local terms energy: -167.463109 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -602.277961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319722 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -163.355 Base-Backbone interact. energy: 0.600 local terms energy: -169.953606 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -581.356221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525885 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.213 local terms energy: -156.787583 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -585.767505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.767505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199601 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.001 local terms energy: -150.718504 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.126 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -526.963255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519933 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -146.067 Base-Backbone interact. energy: 1.841 local terms energy: -144.969876 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -527.451561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.451561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959245 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -143.792 Base-Backbone interact. energy: 0.368 local terms energy: -134.996989 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -40.726 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -513.183742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.183742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.080910 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -137.334 Base-Backbone interact. energy: -1.415 local terms energy: -136.147934 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -41.191 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -461.756150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.756150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.008812 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -135.234 Base-Backbone interact. energy: 3.147 local terms energy: -127.157046 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 12.253 (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: 78 Temperature: 1.300000 Total energy: -514.482765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.688719 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -138.249 Base-Backbone interact. energy: 1.779 local terms energy: -138.048069 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -447.082410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.082410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.640435 (E_RNA) where: Base-Base interactions energy: -340.867 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.831 local terms energy: -110.604456 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 3.558 (S_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: 79 Temperature: 0.900000 Total energy: -610.025075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.025075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252659 (E_RNA) where: Base-Base interactions energy: -441.802 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.280 local terms energy: -169.166736 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -600.781964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866366 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.239 local terms energy: -160.521509 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -576.966715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.126477 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.019 local terms energy: -148.465817 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -591.556161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749939 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.157 local terms energy: -159.629896 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.271 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: 79 Temperature: 1.100000 Total energy: -531.043082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.043082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647147 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.842 local terms energy: -148.933625 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -526.385579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.385579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.871158 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -140.132 Base-Backbone interact. energy: 1.269 local terms energy: -141.425785 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -526.186170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.186170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.620936 (E_RNA) where: Base-Base interactions energy: -399.847 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.852 local terms energy: -125.921493 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -43.654 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -508.049719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.049719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.853383 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -141.180 Base-Backbone interact. energy: 1.623 local terms energy: -123.481818 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -467.709788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.709788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336905 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.162 local terms energy: -128.606293 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 14.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -466.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.929489 (E_RNA) where: Base-Base interactions energy: -353.570 where: short stacking energy: -132.848 Base-Backbone interact. energy: 0.541 local terms energy: -117.900667 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -600.854668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986243 (E_RNA) where: Base-Base interactions energy: -447.267 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.001 local terms energy: -153.718614 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -47.933 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: 80 Temperature: 0.950000 Total energy: -601.561685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661284 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.000 local terms energy: -152.205690 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.662 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -596.596351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876465 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.002 local terms energy: -157.473281 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.476 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -574.292017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419968 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.007 local terms energy: -148.930400 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -513.109929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.109929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300481 (E_RNA) where: Base-Base interactions energy: -374.656 where: short stacking energy: -133.555 Base-Backbone interact. energy: 0.194 local terms energy: -142.839033 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -40.826 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -524.835873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.835873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.987710 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.424 local terms energy: -130.827246 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.203 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -519.788456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.788456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.520459 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -139.632 Base-Backbone interact. energy: 1.557 local terms energy: -142.999170 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -509.515131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229289 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -142.182 Base-Backbone interact. energy: 1.398 local terms energy: -133.375167 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -488.904036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.904036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.260021 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -136.446 Base-Backbone interact. energy: 0.074 local terms energy: -133.148375 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -448.793702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.793702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.671037 (E_RNA) where: Base-Base interactions energy: -335.695 where: short stacking energy: -127.416 Base-Backbone interact. energy: 2.679 local terms energy: -126.654722 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 10.877 (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: 81 Temperature: 0.900000 Total energy: -606.224168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446701 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.004 local terms energy: -166.816916 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -601.222364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640178 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.002 local terms energy: -164.496205 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -602.642398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717149 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.002 local terms energy: -161.384265 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -541.194771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.194771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055850 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -145.461 Base-Backbone interact. energy: 2.810 local terms energy: -145.315524 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -575.313275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543242 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.017 local terms energy: -155.441658 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.538033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.125547 (E_RNA) where: Base-Base interactions energy: -384.569 where: short stacking energy: -142.240 Base-Backbone interact. energy: -1.371 local terms energy: -146.185668 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.938 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -523.625438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.625438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.018060 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -137.497 Base-Backbone interact. energy: 0.148 local terms energy: -143.213776 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -518.437605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.437605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.472994 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -145.600 Base-Backbone interact. energy: 1.962 local terms energy: -130.488741 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -490.235597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.235597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.292029 (E_RNA) where: Base-Base interactions energy: -362.481 where: short stacking energy: -139.414 Base-Backbone interact. energy: 0.864 local terms energy: -130.675458 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -423.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906712 (E_RNA) where: Base-Base interactions energy: -325.128 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.521 local terms energy: -110.258356 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 12.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -605.854640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.854640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925893 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.000 local terms energy: -160.080307 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.049 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -598.217229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.499203 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.011 local terms energy: -159.053978 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -595.642654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179260 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.011814 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.188 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -551.725836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476195 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -151.052 Base-Backbone interact. energy: 2.954 local terms energy: -145.746094 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -43.068 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -573.566419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945337 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.001 local terms energy: -152.172326 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.293 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -535.696093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.226219 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -150.785 Base-Backbone interact. energy: 0.768 local terms energy: -141.228364 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -524.990064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.888108 (E_RNA) where: Base-Base interactions energy: -386.174 where: short stacking energy: -146.962 Base-Backbone interact. energy: -0.367 local terms energy: -139.347424 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -521.459971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.057273 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.725 local terms energy: -142.358578 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -40.010 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -486.879004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.879004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.086180 (E_RNA) where: Base-Base interactions energy: -352.031 where: short stacking energy: -127.027 Base-Backbone interact. energy: 0.531 local terms energy: -136.586607 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.440 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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -444.145438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.145438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.644878 (E_RNA) where: Base-Base interactions energy: -344.900 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.870 local terms energy: -111.875079 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 13.499 (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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -603.102875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403823 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.279 local terms energy: -167.752112 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -598.695691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100455 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.001 local terms energy: -164.729112 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -586.640999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.805076 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.005 local terms energy: -148.746185 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -576.154528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571742 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.025 local terms energy: -149.373826 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -551.060634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404582 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -150.267 Base-Backbone interact. energy: 1.019 local terms energy: -145.760092 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -40.883 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.587795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.587795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.059417 (E_RNA) where: Base-Base interactions energy: -387.585 where: short stacking energy: -140.373 Base-Backbone interact. energy: -2.142 local terms energy: -130.333041 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -38.209 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: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -530.928335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.928335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078503 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -141.067 Base-Backbone interact. energy: 0.434 local terms energy: -141.253044 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -492.804427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.804427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810224 (E_RNA) where: Base-Base interactions energy: -353.529 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.672 local terms energy: -139.608667 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -39.299 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -515.252812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.658876 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -142.819 Base-Backbone interact. energy: -1.383 local terms energy: -135.049566 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -39.677 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: 83 Temperature: 1.350000 Total energy: -426.470364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.254072 (E_RNA) where: Base-Base interactions energy: -328.691 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.252 local terms energy: -110.311584 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 12.784 (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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.829951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.829951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893531 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -161.876089 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.430556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493527 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.156 local terms energy: -166.604637 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.849 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -593.674077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.674077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003493 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.003 local terms energy: -169.640401 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.054 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -574.129949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453726 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.102 local terms energy: -154.734797 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -541.045556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.045556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.397999 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -142.315 Base-Backbone interact. energy: 0.297 local terms energy: -150.668057 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -541.633984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.120720 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -146.841 Base-Backbone interact. energy: -2.321 local terms energy: -138.071347 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -42.912 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -516.791604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.791604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272398 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -135.771 Base-Backbone interact. energy: 0.641 local terms energy: -148.320494 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -39.584 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: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -496.121020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.121020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.536434 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -136.802 Base-Backbone interact. energy: 3.761 local terms energy: -127.588781 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -427.451023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.451023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.835636 (E_RNA) where: Base-Base interactions energy: -313.972 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.951 local terms energy: -125.912559 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 13.385 (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: 84 Temperature: 1.350000 Total energy: -481.682939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.682939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.521493 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.744 local terms energy: -123.140375 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -607.329831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511022 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.005 local terms energy: -163.065556 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -600.636538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842732 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.360 local terms energy: -162.229956 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -593.596705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762856 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.003 local terms energy: -163.129317 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -548.834344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.087346 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.482 local terms energy: -147.395794 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -40.964 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: 85 Temperature: 1.100000 Total energy: -572.660548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067655 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -152.419370 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -519.607088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902260 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -144.294 Base-Backbone interact. energy: 1.093 local terms energy: -128.626669 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.002433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.002433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295735 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -148.846 Base-Backbone interact. energy: 0.005 local terms energy: -140.138728 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -42.831 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -491.787850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.787850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.385050 (E_RNA) where: Base-Base interactions energy: -364.995 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.741 local terms energy: -126.649139 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -38.736 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -442.862502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.862502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.464687 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -128.293 Base-Backbone interact. energy: 0.319 local terms energy: -118.402921 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 18.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -480.860840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.976339 (E_RNA) where: Base-Base interactions energy: -350.155 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.665 local terms energy: -133.155672 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.320544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.362501 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.045 local terms energy: -167.443163 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.585 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.950099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.950099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072159 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.001 local terms energy: -164.287746 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -595.925575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329712 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.399 local terms energy: -166.861824 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.843 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -557.303591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.303591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612108 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -154.216 Base-Backbone interact. energy: 1.491 local terms energy: -150.273036 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -43.074 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -581.458804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809396 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.043 local terms energy: -156.051522 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -524.955723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.859900 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -145.635 Base-Backbone interact. energy: 0.024 local terms energy: -136.524937 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -521.984765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.984765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.496865 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.495 local terms energy: -137.034125 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -39.955 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -505.050332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.050332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416931 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -128.575 Base-Backbone interact. energy: -1.676 local terms energy: -130.250522 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -37.450 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -494.361224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.361224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.350385 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.011 local terms energy: -131.583151 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -437.682871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.682871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.154939 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.832 local terms energy: -118.668938 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -611.538911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.538911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.912499 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.042 local terms energy: -172.726366 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -601.897792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081573 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.211 local terms energy: -160.009075 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.982 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -590.494918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563161 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.038 local terms energy: -147.856987 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -584.628152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.628152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047771 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.588 local terms energy: -158.742410 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -542.998453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.481621 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.678 local terms energy: -140.353589 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -42.102 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -534.603069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.603069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939148 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.581 local terms energy: -145.270346 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -511.425343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.425343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972801 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.069 local terms energy: -132.749656 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -498.509342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.509342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.099350 (E_RNA) where: Base-Base interactions energy: -372.152 where: short stacking energy: -133.767 Base-Backbone interact. energy: 1.789 local terms energy: -129.736607 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -481.167315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.802660 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -129.772 Base-Backbone interact. energy: 0.453 local terms energy: -129.533247 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -431.096536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.164965 (E_RNA) where: Base-Base interactions energy: -333.647 where: short stacking energy: -114.767 Base-Backbone interact. energy: 0.451 local terms energy: -112.142965 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.731108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.001340 (E_RNA) where: Base-Base interactions energy: -446.673 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.001 local terms energy: -158.328145 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -590.537973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.537973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763150 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.005 local terms energy: -161.692011 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.240 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -587.438041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831305 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.241 local terms energy: -163.673002 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -587.943355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146939 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.290 local terms energy: -154.075317 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.305 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -538.320580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.442011 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -145.181 Base-Backbone interact. energy: 0.082 local terms energy: -152.886317 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -523.834995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.834995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980378 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.821 local terms energy: -127.438892 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -524.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.514633 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -138.914 Base-Backbone interact. energy: 1.589 local terms energy: -143.675828 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -515.740785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.080770 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -139.880 Base-Backbone interact. energy: 0.993 local terms energy: -143.737265 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -501.594234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.594234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.304965 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.721 local terms energy: -129.328283 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.210 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -450.062418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.062418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.427464 (E_RNA) where: Base-Base interactions energy: -342.730 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.700 local terms energy: -119.665836 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 12.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -600.241330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315514 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.002 local terms energy: -160.646189 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -605.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455205 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.003 local terms energy: -159.319295 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.795 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -596.292892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.535566 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.005 local terms energy: -159.438679 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -550.605381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609195 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.491 local terms energy: -145.752497 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -578.925893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.435306 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.041 local terms energy: -160.554522 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -529.009739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.009739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.766315 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -145.173 Base-Backbone interact. energy: 1.031 local terms energy: -146.828902 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -522.317811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.861440 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -145.428 Base-Backbone interact. energy: 0.977 local terms energy: -128.277234 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -39.238 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -468.123000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.123000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.960778 (E_RNA) where: Base-Base interactions energy: -344.980 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.301 local terms energy: -123.680277 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -487.109402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.109402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.627426 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.333 local terms energy: -139.162585 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -38.286 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: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -439.898682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.898682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.092109 (E_RNA) where: Base-Base interactions energy: -344.082 where: short stacking energy: -126.388 Base-Backbone interact. energy: 1.350 local terms energy: -107.360723 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -616.503830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.503830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.697227 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.001 local terms energy: -163.212389 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -592.756049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.817991 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -164.154422 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.380 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.382541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736172 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -158.311950 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -550.695711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.010658 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.619 local terms energy: -137.439363 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -578.772998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.046645 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.002 local terms energy: -152.337393 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -531.340468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992390 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -152.282 Base-Backbone interact. energy: 0.313 local terms energy: -130.163937 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -516.905281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.905281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910658 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -139.423 Base-Backbone interact. energy: 0.659 local terms energy: -137.613831 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -487.931027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341641 (E_RNA) where: Base-Base interactions energy: -357.669 where: short stacking energy: -124.116 Base-Backbone interact. energy: 4.205 local terms energy: -134.877819 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.004 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -507.886876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.886876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.584610 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -134.329 Base-Backbone interact. energy: 0.624 local terms energy: -128.398618 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.804 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -449.675398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.675398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.103695 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -135.155 Base-Backbone interact. energy: 0.613 local terms energy: -129.524809 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -614.637014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.637014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.134970 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.005 local terms energy: -174.653746 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.696344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949236 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.002 local terms energy: -159.025684 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.515 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.893616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185868 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -167.707 Base-Backbone interact. energy: 0.056 local terms energy: -161.393661 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -593.035583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241280 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.002 local terms energy: -162.011506 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -545.961538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.961538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.365536 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -151.385 Base-Backbone interact. energy: 5.386 local terms energy: -138.935886 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -40.934 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -530.725043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.270427 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -146.599 Base-Backbone interact. energy: -1.420 local terms energy: -137.841463 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -527.694371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.694371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.274435 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.170 local terms energy: -137.452289 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.575 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -503.846492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.846492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066249 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -131.294 Base-Backbone interact. energy: 3.296 local terms energy: -143.696096 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 1.220 (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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -506.462853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926780 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -135.729 Base-Backbone interact. energy: 2.683 local terms energy: -136.222098 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.434 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -444.515108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.515108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.385991 (E_RNA) where: Base-Base interactions energy: -335.685 where: short stacking energy: -130.666 Base-Backbone interact. energy: 0.033 local terms energy: -120.895030 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -610.067807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.129144 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.000 local terms energy: -173.002335 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -600.699793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777325 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.124 local terms energy: -166.132455 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -50.852 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -598.164910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346983 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.167 local terms energy: -164.032064 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -586.071362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.071362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487483 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.003 local terms energy: -157.597497 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -535.737800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945975 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -138.464 Base-Backbone interact. energy: 0.364 local terms energy: -143.955942 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -38.746 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -532.848499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.666037 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -145.708 Base-Backbone interact. energy: 1.057 local terms energy: -136.285559 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.402 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -512.958568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.958568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.812477 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -141.009 Base-Backbone interact. energy: 0.910 local terms energy: -121.602771 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -510.522610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.269536 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.192 local terms energy: -133.803647 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -494.872221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.872221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.578064 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.524 local terms energy: -146.651058 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -37.793 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: 92 Temperature: 1.350000 Total energy: -425.624561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.624561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.400526 (E_RNA) where: Base-Base interactions energy: -321.333 where: short stacking energy: -121.395 Base-Backbone interact. energy: 1.836 local terms energy: -116.903791 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -607.771454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939572 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.000 local terms energy: -164.010458 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.336 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -603.607608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782508 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -169.120171 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -592.686026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917473 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.001 local terms energy: -161.031685 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -587.951946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.951946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132640 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.016 local terms energy: -152.544654 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -48.340 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -523.901608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.901608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.844864 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.479 local terms energy: -137.644577 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -531.430641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.430641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957498 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.075 local terms energy: -148.902722 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -512.069163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271705 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -138.153 Base-Backbone interact. energy: 1.039 local terms energy: -145.927727 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -479.837079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.895819 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.296 local terms energy: -122.942721 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -33.619 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: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -498.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.745490 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -131.896 Base-Backbone interact. energy: 1.435 local terms energy: -133.892092 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 2.589 (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: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -424.010450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.010450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.350767 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -121.069 Base-Backbone interact. energy: -1.201 local terms energy: -115.691041 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 14.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -614.699560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.699560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827942 (E_RNA) where: Base-Base interactions energy: -447.305 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.005 local terms energy: -167.517500 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -599.074558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296437 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.001 local terms energy: -167.288724 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -598.432025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585435 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.002 local terms energy: -161.539394 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -586.859019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070154 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.310 local terms energy: -162.032638 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.030 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -530.554540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.120126 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -141.813 Base-Backbone interact. energy: 0.815 local terms energy: -139.253662 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -528.065084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.065084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261606 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -146.648 Base-Backbone interact. energy: 0.138 local terms energy: -133.786084 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.496 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -538.392982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.392982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.832064 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -146.123 Base-Backbone interact. energy: 0.759 local terms energy: -142.359584 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -40.352 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -518.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968367 (E_RNA) where: Base-Base interactions energy: -376.191 where: short stacking energy: -143.188 Base-Backbone interact. energy: 0.569 local terms energy: -144.346593 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -508.473453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.473453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.501433 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -145.688 Base-Backbone interact. energy: 4.593 local terms energy: -128.671431 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -435.104163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.104163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.632081 (E_RNA) where: Base-Base interactions energy: -323.724 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.371 local terms energy: -125.536923 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 14.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.212371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.322256 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -166.061634 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -603.028669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.028669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137088 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.003 local terms energy: -170.811818 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -594.455385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735144 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.001 local terms energy: -152.045520 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.312 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -575.179220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436051 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.015 local terms energy: -146.465038 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.526 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: 95 Temperature: 1.100000 Total energy: -539.817936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.247668 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.954 local terms energy: -148.139810 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -523.300001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.300001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764379 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.191 local terms energy: -136.272420 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -39.591 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -518.734515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.734515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.201154 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -140.970 Base-Backbone interact. energy: 1.671 local terms energy: -136.180730 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -503.381010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.381010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.085186 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -145.775 Base-Backbone interact. energy: 0.959 local terms energy: -136.349962 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -499.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.846723 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -141.870 Base-Backbone interact. energy: 2.038 local terms energy: -121.656819 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -37.567 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -419.011131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.011131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.057127 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.368 local terms energy: -122.812855 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -608.471876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.567570 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.001 local terms energy: -166.300060 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.368 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -604.155122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186547 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.042 local terms energy: -164.800245 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -48.620 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -586.528899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652746 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.014 local terms energy: -156.161711 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.077 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -590.659949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720545 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.012 local terms energy: -164.517271 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -544.721135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814643 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.565 local terms energy: -147.997597 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -530.058345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.058345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.854102 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -144.488 Base-Backbone interact. energy: 0.257 local terms energy: -134.324884 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -38.792 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -524.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109663 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -140.600 Base-Backbone interact. energy: 0.668 local terms energy: -137.814863 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -39.227 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: 96 Temperature: 1.250000 Total energy: -513.175848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.492510 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -134.504 Base-Backbone interact. energy: 2.131 local terms energy: -130.807087 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -40.207 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: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -500.826891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.826891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912867 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -133.894 Base-Backbone interact. energy: 3.544 local terms energy: -135.270699 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -430.697486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.697486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.922991 (E_RNA) where: Base-Base interactions energy: -321.215 where: short stacking energy: -121.297 Base-Backbone interact. energy: 1.440 local terms energy: -123.148164 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -611.204008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367296 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.002 local terms energy: -163.124889 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -53.189 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -597.285662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435390 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -163.931 Base-Backbone interact. energy: 0.027 local terms energy: -165.451059 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.863 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: 97 Temperature: 1.000000 Total energy: -594.429488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553643 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.003 local terms energy: -165.891949 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -52.174 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: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -586.394664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637118 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -166.581 Base-Backbone interact. energy: 0.911 local terms energy: -155.647453 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -536.182491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.797822 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.366 local terms energy: -140.671450 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.044 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -530.219428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.137959 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -143.362 Base-Backbone interact. energy: 1.706 local terms energy: -140.029995 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -504.653619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.685619 (E_RNA) where: Base-Base interactions energy: -371.540 where: short stacking energy: -136.859 Base-Backbone interact. energy: -1.415 local terms energy: -133.730001 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -507.080924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.080924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.571992 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.301 local terms energy: -135.517479 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -492.985562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.819163 (E_RNA) where: Base-Base interactions energy: -359.115 where: short stacking energy: -134.635 Base-Backbone interact. energy: 0.851 local terms energy: -136.555233 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -447.573873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.573873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.614868 (E_RNA) where: Base-Base interactions energy: -338.724 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.851 local terms energy: -121.039916 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 13.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -604.917931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.917931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.167095 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.000 local terms energy: -167.475307 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.916 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -602.314082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.314082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514919 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.007 local terms energy: -166.486205 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -48.395 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -597.914814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163719 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.002 local terms energy: -162.549749 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -583.199180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462662 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.003 local terms energy: -149.093715 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -547.342542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.342542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851398 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -148.110 Base-Backbone interact. energy: 1.571 local terms energy: -145.871009 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -37.087 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -519.654762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.016809 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -147.040 Base-Backbone interact. energy: 2.334 local terms energy: -131.893319 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -36.579 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -498.216340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.216340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.930861 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -133.743 Base-Backbone interact. energy: 1.147 local terms energy: -132.510620 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -492.365514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.365514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.213393 (E_RNA) where: Base-Base interactions energy: -357.978 where: short stacking energy: -139.399 Base-Backbone interact. energy: 1.799 local terms energy: -140.034303 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -41.182 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -439.552283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.552283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.073545 (E_RNA) where: Base-Base interactions energy: -331.916 where: short stacking energy: -120.281 Base-Backbone interact. energy: 0.557 local terms energy: -119.714264 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -35.889 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -502.557912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.557912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.868925 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -137.689 Base-Backbone interact. energy: 1.177 local terms energy: -125.987689 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -616.435618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.435618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.526952 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.291 local terms energy: -170.335989 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -51.684 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: 99 Temperature: 0.950000 Total energy: -596.173587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309092 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.011 local terms energy: -157.600446 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -597.797825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006183 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.165 local terms energy: -167.340974 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -52.173 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -582.560552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806369 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.043 local terms energy: -151.827607 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -533.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.294025 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -146.173 Base-Backbone interact. energy: 0.329 local terms energy: -143.439650 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -508.913632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.913632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.199899 (E_RNA) where: Base-Base interactions energy: -370.090 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.491 local terms energy: -138.619009 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -41.399 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -533.498919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243720 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -152.540 Base-Backbone interact. energy: 0.251 local terms energy: -133.195467 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -511.889524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.157275 (E_RNA) where: Base-Base interactions energy: -375.532 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.313 local terms energy: -138.312416 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -432.951316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.951316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.688241 (E_RNA) where: Base-Base interactions energy: -322.823 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.334 local terms energy: -122.531660 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 12.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -499.946727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.946727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.867867 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -139.408 Base-Backbone interact. energy: 1.134 local terms energy: -118.175823 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 3.921 (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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -595.256523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611179 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.003 local terms energy: -162.242546 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -606.652587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.652587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940526 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.126 local terms energy: -170.184029 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -51.734 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.349687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.505372 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.004 local terms energy: -157.553821 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -51.093 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -589.245485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562640 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -160.470731 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -517.811812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.811812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031320 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.393 local terms energy: -147.184834 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -514.181413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.181413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890713 (E_RNA) where: Base-Base interactions energy: -384.359 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.889 local terms energy: -129.643229 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -39.447 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -524.686728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186127 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.190 local terms energy: -136.335089 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -41.889 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -496.107775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.107775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.695605 (E_RNA) where: Base-Base interactions energy: -365.250 where: short stacking energy: -140.329 Base-Backbone interact. energy: -1.103 local terms energy: -131.342272 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -35.601 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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -507.956262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.956262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.703883 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.500 local terms energy: -122.878115 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -422.179092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.179092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.344150 (E_RNA) where: Base-Base interactions energy: -323.961 where: short stacking energy: -116.510 Base-Backbone interact. energy: 2.455 local terms energy: -113.838078 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 13.165 (S_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: 101 Temperature: 0.900000 Total energy: -599.377235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101352 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.001 local terms energy: -167.230921 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.571 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -601.356988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611023 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.003 local terms energy: -165.396611 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -52.584 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.923258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.923258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225981 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.005 local terms energy: -159.706124 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.220 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -583.882308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.882308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.951541 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.001 local terms energy: -155.871225 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -45.732 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -516.164383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.164383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300860 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.752 local terms energy: -133.604296 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -528.871467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.318779 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.639 local terms energy: -151.398040 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.427 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -529.751925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029685 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -153.539 Base-Backbone interact. energy: 0.310 local terms energy: -124.065263 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -40.016 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -502.891489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.891489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.987298 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -146.031 Base-Backbone interact. energy: 0.044 local terms energy: -132.050973 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -487.159069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.159069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.776125 (E_RNA) where: Base-Base interactions energy: -355.720 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.539 local terms energy: -133.517451 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -388.024964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.024964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.160606 (E_RNA) where: Base-Base interactions energy: -284.661 where: short stacking energy: -102.442 Base-Backbone interact. energy: -0.143 local terms energy: -114.356999 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -604.465208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672815 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.001 local terms energy: -170.030986 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.072 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.103038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257256 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.002 local terms energy: -157.401784 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -51.457 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -590.282848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328054 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.002 local terms energy: -157.826535 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -583.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797006 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -155.591511 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -534.353688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.353688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.864720 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.445 local terms energy: -132.829684 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -532.783199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.136018 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.846 local terms energy: -140.376652 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -517.509886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.509886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922806 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -143.318 Base-Backbone interact. energy: 2.429 local terms energy: -124.429238 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -39.192 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -501.848733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.848733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399396 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -140.063 Base-Backbone interact. energy: 0.249 local terms energy: -127.398853 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -499.910172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354106 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.035 local terms energy: -120.607197 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -405.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.210900 (E_RNA) where: Base-Base interactions energy: -301.210 where: short stacking energy: -109.261 Base-Backbone interact. energy: 0.322 local terms energy: -116.322648 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 11.332 (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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -605.824250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877708 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.001 local terms energy: -168.174137 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.822 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -590.915051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029417 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.008 local terms energy: -153.244818 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.560 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -587.840749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933450 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.002 local terms energy: -155.852665 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.303 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -581.517507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930782 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.005 local terms energy: -150.389627 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -540.713861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851043 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -141.641 Base-Backbone interact. energy: 1.224 local terms energy: -143.143240 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.545 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -529.136435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.136435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.262019 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -138.672 Base-Backbone interact. energy: 1.010 local terms energy: -144.067639 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -517.876265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.876265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.980168 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -149.270 Base-Backbone interact. energy: 0.411 local terms energy: -112.962161 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -41.158 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -507.393742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.393742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037411 (E_RNA) where: Base-Base interactions energy: -373.708 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.551 local terms energy: -133.779136 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.297 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -497.191090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317125 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -136.152 Base-Backbone interact. energy: 0.903 local terms energy: -134.883140 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -436.731857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.731857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.121647 (E_RNA) where: Base-Base interactions energy: -337.122 where: short stacking energy: -125.786 Base-Backbone interact. energy: -0.843 local terms energy: -111.157256 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 12.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -609.710968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.710968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.919622 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.002 local terms energy: -167.562273 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.597 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: 104 Temperature: 0.950000 Total energy: -603.028654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.028654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.239616 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.168 local terms energy: -163.880157 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -590.728093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892905 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.001 local terms energy: -166.793244 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -597.958159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.189849 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -167.052262 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -539.541930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107730 (E_RNA) where: Base-Base interactions energy: -395.978 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.461 local terms energy: -143.668853 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -40.790 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -538.548773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.548773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.061249 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -151.499 Base-Backbone interact. energy: 0.746 local terms energy: -140.428799 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -528.580879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.580879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.936752 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -146.868 Base-Backbone interact. energy: 1.951 local terms energy: -137.216346 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -504.815665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977294 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -131.611 Base-Backbone interact. energy: 2.865 local terms energy: -132.176813 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.673 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -485.284735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.284735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.340909 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.358 local terms energy: -128.305242 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -426.513011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.513011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.671709 (E_RNA) where: Base-Base interactions energy: -327.317 where: short stacking energy: -111.181 Base-Backbone interact. energy: -1.235 local terms energy: -108.119188 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -610.211725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.211725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681565 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.289 local terms energy: -174.245885 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.863 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -596.317705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499523 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.000 local terms energy: -158.330552 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -606.964203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042440 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.000 local terms energy: -162.592935 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.282 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -583.688247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784728 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.009 local terms energy: -158.408560 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -526.865720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.865720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.472816 (E_RNA) where: Base-Base interactions energy: -389.612 where: short stacking energy: -144.344 Base-Backbone interact. energy: 3.936 local terms energy: -141.797160 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -512.909947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.909947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542535 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.055 local terms energy: -117.577959 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -526.885793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.590297 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -152.589 Base-Backbone interact. energy: 2.859 local terms energy: -131.630396 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -499.777389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.777389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.026030 (E_RNA) where: Base-Base interactions energy: -354.178 where: short stacking energy: -136.588 Base-Backbone interact. energy: 0.983 local terms energy: -148.831227 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.113 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -499.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.513545 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -137.712 Base-Backbone interact. energy: -0.582 local terms energy: -129.730827 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -429.012927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.012927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965678 (E_RNA) where: Base-Base interactions energy: -316.167 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.368 local terms energy: -124.431432 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 11.953 (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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -601.671183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181791 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.039828 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.561 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -602.768296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164331 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.000 local terms energy: -165.673734 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -593.990707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258441 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.132 local terms energy: -163.772733 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.286 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -583.400928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744922 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.001 local terms energy: -157.689084 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -536.765863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.416801 (E_RNA) where: Base-Base interactions energy: -389.069 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.558 local terms energy: -148.789450 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -39.431 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -524.775177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.885343 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.516 local terms energy: -126.939382 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -38.694 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -484.213300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.923123 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -133.349 Base-Backbone interact. energy: 0.514 local terms energy: -116.987686 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -495.381324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.381324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277294 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -135.766 Base-Backbone interact. energy: 1.678 local terms energy: -125.682699 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -499.166517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.166517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.929913 (E_RNA) where: Base-Base interactions energy: -363.569 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.808 local terms energy: -135.552952 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -399.929354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.929354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.251045 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.157 local terms energy: -108.708444 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -605.637792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735480 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.006 local terms energy: -164.954115 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -598.481124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.867525 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -178.054 Base-Backbone interact. energy: -0.000 local terms energy: -156.485706 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -581.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583037 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -164.800 Base-Backbone interact. energy: 0.577 local terms energy: -154.275671 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -580.097913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472032 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.123 local terms energy: -162.951754 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -530.537419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.537419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933673 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -138.503 Base-Backbone interact. energy: 0.000 local terms energy: -146.051656 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -529.951548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.583971 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -150.858 Base-Backbone interact. energy: 4.515 local terms energy: -145.833849 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -507.122789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.094278 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.137 local terms energy: -133.778237 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -524.854984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.195507 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -147.168 Base-Backbone interact. energy: 0.093 local terms energy: -124.663234 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -516.436601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.721175 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -138.247 Base-Backbone interact. energy: -1.179 local terms energy: -137.301741 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -38.718 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: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -432.633022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.633022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.364248 (E_RNA) where: Base-Base interactions energy: -338.921 where: short stacking energy: -129.156 Base-Backbone interact. energy: 0.126 local terms energy: -105.568693 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 11.731 (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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.620010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.745243 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.045 local terms energy: -167.295766 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -612.497259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.497259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851122 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.000 local terms energy: -176.293907 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -587.630394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868753 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.004 local terms energy: -150.099018 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -580.877546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214936 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.002 local terms energy: -159.905810 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -541.883136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.986785 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.192 local terms energy: -138.089888 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -528.170302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078655 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -142.536 Base-Backbone interact. energy: 4.088 local terms energy: -146.422209 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -40.789 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: 108 Temperature: 1.200000 Total energy: -516.678908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908751 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -149.767 Base-Backbone interact. energy: 1.587 local terms energy: -129.504376 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -480.473075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.473075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.072131 (E_RNA) where: Base-Base interactions energy: -347.523 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.203 local terms energy: -136.346031 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -37.841 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -431.209836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.209836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.192964 (E_RNA) where: Base-Base interactions energy: -329.956 where: short stacking energy: -123.832 Base-Backbone interact. energy: -0.585 local terms energy: -113.651516 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 12.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -478.183472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.183472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832101 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -127.662 Base-Backbone interact. energy: 2.098 local terms energy: -110.684532 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -37.328 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -616.448760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.448760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.660958 (E_RNA) where: Base-Base interactions energy: -447.449 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.002 local terms energy: -169.209882 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.396 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -601.263806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417215 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -162.503713 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.873 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -589.833022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.833022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033265 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.003 local terms energy: -153.383215 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.155 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -581.681559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923770 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.002 local terms energy: -150.462557 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -541.752250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.752250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066506 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -151.382 Base-Backbone interact. energy: 0.904 local terms energy: -147.424500 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -531.217112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985552 (E_RNA) where: Base-Base interactions energy: -392.903 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.341 local terms energy: -139.423000 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -517.862460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.275218 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -146.318 Base-Backbone interact. energy: 1.462 local terms energy: -133.110705 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -40.646 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -458.671540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.671540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.678043 (E_RNA) where: Base-Base interactions energy: -339.714 where: short stacking energy: -123.961 Base-Backbone interact. energy: 4.703 local terms energy: -131.667207 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -451.352932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.352932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.062359 (E_RNA) where: Base-Base interactions energy: -343.005 where: short stacking energy: -128.942 Base-Backbone interact. energy: 0.497 local terms energy: -121.554083 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 12.709 (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: 109 Temperature: 1.350000 Total energy: -471.116167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.719466 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -125.907 Base-Backbone interact. energy: 2.716 local terms energy: -123.370261 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -36.936 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -613.219341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.219341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.792757 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -173.657883 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.095 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -597.801776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192981 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.003 local terms energy: -165.317464 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -589.110248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282434 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.003 local terms energy: -153.786255 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -589.394792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540354 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.125 local terms energy: -156.235800 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -526.123560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.123560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.705552 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -146.594 Base-Backbone interact. energy: 2.000 local terms energy: -137.748009 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -38.087 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.806722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.806722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369673 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.880 local terms energy: -134.619405 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -544.405057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.405057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843498 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.493 local terms energy: -148.845518 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -41.730 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: 110 Temperature: 1.250000 Total energy: -438.833522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.833522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.732139 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -112.931 Base-Backbone interact. energy: 1.178 local terms energy: -133.228668 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 7.899 (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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -487.846249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.846249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.272930 (E_RNA) where: Base-Base interactions energy: -351.906 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.665 local terms energy: -136.701665 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -443.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.736138 (E_RNA) where: Base-Base interactions energy: -331.562 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.463 local terms energy: -123.711464 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.101123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192729 (E_RNA) where: Base-Base interactions energy: -444.030 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.000 local terms energy: -165.162397 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -52.589 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -604.074976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207082 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.004 local terms energy: -160.544408 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.357 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -592.239955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787125 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.049 local terms energy: -158.837412 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -533.004277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.218748 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -141.174 Base-Backbone interact. energy: 1.684 local terms energy: -144.615451 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.214 (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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -577.135405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400724 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.339397 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.263 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -539.954791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.545350 (E_RNA) where: Base-Base interactions energy: -383.585 where: short stacking energy: -143.645 Base-Backbone interact. energy: 1.016 local terms energy: -157.976620 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -42.969 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -521.819741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.819741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.100189 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.651 local terms energy: -138.194195 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -43.282 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -498.599716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305989 (E_RNA) where: Base-Base interactions energy: -365.726 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.939 local terms energy: -132.640899 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -39.394 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -461.519911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.519911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019861 (E_RNA) where: Base-Base interactions energy: -341.165 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.036 local terms energy: -126.819042 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -420.611954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.611954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.985105 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -125.291 Base-Backbone interact. energy: -0.240 local terms energy: -101.817146 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 10.373 (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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.914618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.111551 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.000 local terms energy: -170.152893 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.278 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: 112 Temperature: 0.950000 Total energy: -606.063837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324879 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.401 local terms energy: -165.334101 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -550.770069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022563 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -152.750 Base-Backbone interact. energy: -1.861 local terms energy: -143.173674 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -586.884631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073610 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -155.653228 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.849 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -572.275489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529134 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.000 local terms energy: -152.164442 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -524.989640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.989640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497603 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -143.085 Base-Backbone interact. energy: 5.139 local terms energy: -139.191930 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -39.133 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -511.635487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.635487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.756099 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -139.237 Base-Backbone interact. energy: -1.129 local terms energy: -140.734071 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -510.407831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.826421 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.613 local terms energy: -134.287858 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -477.150741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.150741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.025579 (E_RNA) where: Base-Base interactions energy: -358.890 where: short stacking energy: -128.501 Base-Backbone interact. energy: -1.113 local terms energy: -119.022627 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -33.187 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -417.703411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.703411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.244684 (E_RNA) where: Base-Base interactions energy: -317.615 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.091 local terms energy: -117.538999 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 17.541 (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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -614.905877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.107177 (E_RNA) where: Base-Base interactions energy: -451.502 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.002 local terms energy: -163.603792 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -608.630934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.630934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878038 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.001 local terms energy: -168.390182 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.902 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -546.381109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.381109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653085 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.312 local terms energy: -146.112186 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -576.503442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.651068 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.012 local terms energy: -136.185578 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.394 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -582.004453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.004453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.464713 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.000 local terms energy: -154.026056 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -524.549440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.592672 (E_RNA) where: Base-Base interactions energy: -381.319 where: short stacking energy: -138.204 Base-Backbone interact. energy: 0.859 local terms energy: -145.132981 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -39.981 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -528.110040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.110040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.926116 (E_RNA) where: Base-Base interactions energy: -391.458 where: short stacking energy: -140.602 Base-Backbone interact. energy: 2.578 local terms energy: -140.045699 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -39.236 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -500.710942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.710942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307434 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -132.024 Base-Backbone interact. energy: 1.398 local terms energy: -134.799777 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -39.218 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: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -466.695487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.695487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.438472 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.647 local terms energy: -118.097073 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -437.316241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.316241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.150035 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.738 local terms energy: -120.458596 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 10.834 (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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.894405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045561 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.002 local terms energy: -163.405345 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -604.154544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.286941 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.041 local terms energy: -164.167331 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.271 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.738440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015551 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.002 local terms energy: -160.021633 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -542.312061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449312 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -149.782 Base-Backbone interact. energy: 0.748 local terms energy: -143.601130 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -590.848145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206526 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.000 local terms energy: -161.350250 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -521.256580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.380266 (E_RNA) where: Base-Base interactions energy: -381.638 where: short stacking energy: -140.316 Base-Backbone interact. energy: 0.025 local terms energy: -140.767414 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -522.851698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.043964 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -146.631 Base-Backbone interact. energy: 1.222 local terms energy: -138.615208 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -42.511 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -505.534725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.534725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254670 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -143.866 Base-Backbone interact. energy: 0.665 local terms energy: -132.255680 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -479.917971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.917971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.260561 (E_RNA) where: Base-Base interactions energy: -342.748 where: short stacking energy: -125.756 Base-Backbone interact. energy: 0.637 local terms energy: -141.148662 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -450.078863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.078863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.586952 (E_RNA) where: Base-Base interactions energy: -339.968 where: short stacking energy: -133.650 Base-Backbone interact. energy: 2.227 local terms energy: -127.845725 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 15.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -609.766105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991941 (E_RNA) where: Base-Base interactions energy: -444.481 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.001 local terms energy: -165.509859 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.807 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -597.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651521 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.003 local terms energy: -167.966116 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.349 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -595.333640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666390 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.003 local terms energy: -163.231879 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -603.973156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.973156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219563 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.002 local terms energy: -166.854244 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -547.621003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.854235 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -153.228 Base-Backbone interact. energy: 3.535 local terms energy: -144.043738 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -42.817 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -530.927295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225608 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -148.908 Base-Backbone interact. energy: 2.246 local terms energy: -135.155760 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -515.113832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.113832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.698503 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.118 local terms energy: -116.020510 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -475.805686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.805686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.936696 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -135.018 Base-Backbone interact. energy: 1.989 local terms energy: -138.542245 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -507.509818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.509818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.274097 (E_RNA) where: Base-Base interactions energy: -373.430 where: short stacking energy: -130.885 Base-Backbone interact. energy: 0.406 local terms energy: -137.249485 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -424.982862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.982862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.562219 (E_RNA) where: Base-Base interactions energy: -310.051 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.984 local terms energy: -125.526710 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -615.281947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.281947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.356955 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.041 local terms energy: -171.546534 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -53.192 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: 116 Temperature: 0.950000 Total energy: -600.559338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972194 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.158 local terms energy: -174.404105 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -596.079071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261557 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.156 local terms energy: -163.059178 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -598.491928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659870 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.001 local terms energy: -155.248485 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -540.177002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.177002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616693 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -145.696 Base-Backbone interact. energy: -2.273 local terms energy: -143.573207 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.520 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -524.375613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.460466 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -144.810 Base-Backbone interact. energy: 1.814 local terms energy: -134.907672 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -481.816675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.478394 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -133.668 Base-Backbone interact. energy: 4.432 local terms energy: -123.004615 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -511.670088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.670088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708887 (E_RNA) where: Base-Base interactions energy: -377.281 where: short stacking energy: -140.004 Base-Backbone interact. energy: 3.466 local terms energy: -138.893406 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -495.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.990858 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -131.866 Base-Backbone interact. energy: -1.371 local terms energy: -139.474749 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -431.880961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.880961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.014037 (E_RNA) where: Base-Base interactions energy: -319.252 where: short stacking energy: -123.382 Base-Backbone interact. energy: 1.104 local terms energy: -125.865493 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 12.133 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -603.675163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079762 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.001 local terms energy: -163.802581 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -609.852651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166056 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.002 local terms energy: -172.845712 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.917243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046118 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.000 local terms energy: -157.550343 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -595.319874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494635 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.002 local terms energy: -162.418895 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -529.186382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.186382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371138 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -145.424 Base-Backbone interact. energy: 2.001 local terms energy: -134.872753 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -40.909 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -502.932287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.343321 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.372 local terms energy: -133.787706 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -506.001451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.410557 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -136.044 Base-Backbone interact. energy: 0.486 local terms energy: -138.806106 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -505.138699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.138699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.012157 (E_RNA) where: Base-Base interactions energy: -375.735 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.083 local terms energy: -131.193979 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -506.283045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.283045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.139210 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -137.929 Base-Backbone interact. energy: 2.439 local terms energy: -130.559810 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.641 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -445.617297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.617297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.008574 (E_RNA) where: Base-Base interactions energy: -329.871 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.658 local terms energy: -127.479409 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 12.391 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -605.097616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.097616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.163015 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.005 local terms energy: -167.731757 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.187 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: 118 Temperature: 0.950000 Total energy: -595.372598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.517109 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.001 local terms energy: -161.697397 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.759 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -591.453215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517249 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.001 local terms energy: -154.166184 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -584.438388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994082 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.122 local terms energy: -158.709910 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -536.650209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.984989 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -140.832 Base-Backbone interact. energy: 0.040 local terms energy: -145.090381 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -512.210819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.210819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230164 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.140 local terms energy: -145.527941 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -509.271593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732481 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -132.730 Base-Backbone interact. energy: 0.942 local terms energy: -130.102682 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.525 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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -507.699946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.699946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.435151 (E_RNA) where: Base-Base interactions energy: -370.031 where: short stacking energy: -134.071 Base-Backbone interact. energy: 2.714 local terms energy: -141.117887 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -494.758653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.758653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460546 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.171 local terms energy: -127.388285 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -437.127968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.127968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.708415 (E_RNA) where: Base-Base interactions energy: -329.289 where: short stacking energy: -129.151 Base-Backbone interact. energy: -2.583 local terms energy: -118.835973 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 13.580 (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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -615.157354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.157354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.500587 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.041 local terms energy: -170.355324 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -50.870 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.939583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.230657 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.001 local terms energy: -160.130347 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -52.524 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: 119 Temperature: 1.000000 Total energy: -593.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149672 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.283 local terms energy: -155.860516 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -589.824453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069453 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.001 local terms energy: -161.754095 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -529.878681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.878681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.992178 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -141.413 Base-Backbone interact. energy: 1.706 local terms energy: -144.845256 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -36.621 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -523.521885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.571520 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -134.058 Base-Backbone interact. energy: -0.531 local terms energy: -143.583218 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -494.011680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.035366 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -134.833 Base-Backbone interact. energy: 1.047 local terms energy: -137.616356 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -516.292980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.292980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890771 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -147.507 Base-Backbone interact. energy: 6.884 local terms energy: -138.402335 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -497.314444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.314444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312971 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.407 local terms energy: -134.598408 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -436.117298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.117298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576720 (E_RNA) where: Base-Base interactions energy: -333.639 where: short stacking energy: -118.798 Base-Backbone interact. energy: 1.127 local terms energy: -117.064921 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 13.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -605.262414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396322 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.002 local terms energy: -170.662961 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -598.304947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670464 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.002 local terms energy: -168.575690 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.388 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -594.050889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449555 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.000 local terms energy: -161.761510 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -584.689754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773131 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.002 local terms energy: -160.692567 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -530.567062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.179300 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -142.911 Base-Backbone interact. energy: 0.179 local terms energy: -137.353615 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -538.384460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.564852 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -140.473 Base-Backbone interact. energy: 1.228 local terms energy: -145.318965 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -40.190 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -541.213029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.213029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861717 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.960 local terms energy: -148.463424 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -496.681779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.681779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446426 (E_RNA) where: Base-Base interactions energy: -371.282 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.133 local terms energy: -127.031360 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -458.022984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.022984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.807604 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.246 local terms energy: -126.005150 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -484.191868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.191868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435228 (E_RNA) where: Base-Base interactions energy: -351.152 where: short stacking energy: -126.309 Base-Backbone interact. energy: 0.517 local terms energy: -137.800474 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 4.243 (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: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -597.005886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514283 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -160.485301 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -600.882377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197491 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.005 local terms energy: -176.731734 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.596 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -587.727430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932738 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.004 local terms energy: -150.278425 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -594.896987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008171 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.003 local terms energy: -162.118359 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -541.849863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458310 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -143.304 Base-Backbone interact. energy: 1.875 local terms energy: -153.166934 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -523.797001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.340774 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -142.276 Base-Backbone interact. energy: 1.921 local terms energy: -142.715650 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -526.870159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859751 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -151.826 Base-Backbone interact. energy: 1.985 local terms energy: -119.550104 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -40.672 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -466.790446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.396068 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -127.004 Base-Backbone interact. energy: 4.941 local terms energy: -134.333614 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 10.606 (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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -507.497768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.497768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.249127 (E_RNA) where: Base-Base interactions energy: -377.609 where: short stacking energy: -136.556 Base-Backbone interact. energy: -1.027 local terms energy: -129.613494 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -484.682630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.682630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.398263 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -128.154 Base-Backbone interact. energy: 1.082 local terms energy: -120.028969 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -38.327 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.816387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.816387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.002390 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.001 local terms energy: -161.509628 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -591.402886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580817 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.011 local terms energy: -158.463114 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.839 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.506567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657472 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.002 local terms energy: -158.074376 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -581.394250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.394250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789168 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.042 local terms energy: -151.781585 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.501 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -555.610962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.610962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852995 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.434 local terms energy: -155.810175 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -41.215 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -517.940186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.940186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380162 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -143.667 Base-Backbone interact. energy: 1.585 local terms energy: -136.964126 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -510.953617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.953617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556961 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -152.472 Base-Backbone interact. energy: 5.100 local terms energy: -120.388994 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -41.073 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -452.478699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.478699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.766576 (E_RNA) where: Base-Base interactions energy: -341.721 where: short stacking energy: -123.019 Base-Backbone interact. energy: -0.108 local terms energy: -123.937598 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 13.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -493.516966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.516966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.344987 (E_RNA) where: Base-Base interactions energy: -366.792 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.913 local terms energy: -128.639315 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -468.460613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.460613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.407631 (E_RNA) where: Base-Base interactions energy: -357.164 where: short stacking energy: -127.231 Base-Backbone interact. energy: 0.064 local terms energy: -113.307834 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.354537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521526 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.005 local terms energy: -161.479656 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -598.120446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435325 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -169.899 Base-Backbone interact. energy: 0.500 local terms energy: -159.864115 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -46.878 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: 123 Temperature: 1.000000 Total energy: -575.679173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811267 (E_RNA) where: Base-Base interactions energy: -427.925 where: short stacking energy: -161.396 Base-Backbone interact. energy: 0.337 local terms energy: -148.222506 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.079 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844468 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.004 local terms energy: -151.119897 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -539.212808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.212808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968960 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.223 local terms energy: -144.631961 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -43.535 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -540.947069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.947069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355110 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -149.909 Base-Backbone interact. energy: 4.314 local terms energy: -143.911314 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -517.297431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.297431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.032340 (E_RNA) where: Base-Base interactions energy: -380.934 where: short stacking energy: -137.182 Base-Backbone interact. energy: 0.236 local terms energy: -142.333894 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -505.370024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762020 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -136.715 Base-Backbone interact. energy: 0.341 local terms energy: -127.940591 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -44.590 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -432.820455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.820455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.436945 (E_RNA) where: Base-Base interactions energy: -335.671 where: short stacking energy: -126.508 Base-Backbone interact. energy: 6.579 local terms energy: -114.344424 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -496.062595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330953 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -134.908 Base-Backbone interact. energy: 3.592 local terms energy: -126.972486 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -608.680901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047550 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.001 local terms energy: -170.991096 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.195977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506471 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.005 local terms energy: -164.861869 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.608 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -583.870504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164367 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.002 local terms energy: -157.314108 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -572.394986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614159 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.005 local terms energy: -151.558640 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -531.302801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.302801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.758020 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -143.401 Base-Backbone interact. energy: 1.527 local terms energy: -144.850547 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -527.071523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.607783 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -145.269 Base-Backbone interact. energy: 1.509 local terms energy: -136.841748 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -40.333 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -531.371198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.875423 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -142.040 Base-Backbone interact. energy: 1.056 local terms energy: -148.643082 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -42.114 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -523.772729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.772729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.570334 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.004 local terms energy: -136.119346 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 2.798 (S_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: 124 Temperature: 1.300000 Total energy: -499.059206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145685 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.810 local terms energy: -127.759629 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -404.878581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.878581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.098512 (E_RNA) where: Base-Base interactions energy: -310.712 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.978 local terms energy: -105.408325 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 12.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -604.688811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709176 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.006 local terms energy: -161.915770 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -603.134604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.134604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628708 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.001 local terms energy: -163.987844 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -600.930701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.930701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028288 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.023 local terms energy: -164.586627 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.248 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -565.830452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.068257 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.000 local terms energy: -149.117953 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -44.239 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -535.091597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.563774 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.581 local terms energy: -145.123412 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -547.584507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.049163 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.262 local terms energy: -148.110487 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -44.445 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.863704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.863704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.309321 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.474 local terms energy: -135.627652 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -495.784565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645730 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -136.901 Base-Backbone interact. energy: -1.185 local terms energy: -126.978545 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 5.861 (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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -483.811658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952188 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -131.033 Base-Backbone interact. energy: 0.390 local terms energy: -131.254975 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -450.769746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.769746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.921652 (E_RNA) where: Base-Base interactions energy: -338.559 where: short stacking energy: -125.492 Base-Backbone interact. energy: 0.344 local terms energy: -122.706601 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 10.152 (S_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: 126 Temperature: 0.900000 Total energy: -612.177762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.177762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.225919 (E_RNA) where: Base-Base interactions energy: -449.330 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.003 local terms energy: -162.892891 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -595.122316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.178306 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.002 local terms energy: -152.884866 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.731 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -593.821586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034697 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.014 local terms energy: -159.426226 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.716 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -573.235160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.235160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430215 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.587 local terms energy: -147.299604 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -536.282164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.282164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058181 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -147.386 Base-Backbone interact. energy: 3.693 local terms energy: -140.997687 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.140 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -518.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864755 (E_RNA) where: Base-Base interactions energy: -390.546 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.438 local terms energy: -128.059004 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -507.053404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.031655 (E_RNA) where: Base-Base interactions energy: -379.720 where: short stacking energy: -135.675 Base-Backbone interact. energy: -2.413 local terms energy: -129.898893 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -515.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203043 (E_RNA) where: Base-Base interactions energy: -376.301 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.323 local terms energy: -139.578534 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -41.812 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -456.800727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.800727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.296857 (E_RNA) where: Base-Base interactions energy: -356.607 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.198 local terms energy: -110.492133 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 10.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -470.944021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.407537 (E_RNA) where: Base-Base interactions energy: -359.052 where: short stacking energy: -128.474 Base-Backbone interact. energy: 2.080 local terms energy: -116.436251 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -600.540393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.541253 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.176 local terms energy: -158.782987 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -603.970987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104366 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.004 local terms energy: -160.341747 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -52.575 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -587.855316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117865 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.002 local terms energy: -155.549600 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.428 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -572.246664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358153 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.000 local terms energy: -154.043203 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.111 (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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -544.221252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.221252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.811041 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -145.712 Base-Backbone interact. energy: -1.350 local terms energy: -152.362458 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -520.297866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.297866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.179237 (E_RNA) where: Base-Base interactions energy: -380.333 where: short stacking energy: -142.362 Base-Backbone interact. energy: -1.163 local terms energy: -139.683416 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -498.588285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.882443 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.132 local terms energy: -133.732097 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -513.471245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.471245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698006 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -131.118 Base-Backbone interact. energy: 0.258 local terms energy: -142.356157 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -40.264 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -460.631825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.631825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.700001 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -130.885 Base-Backbone interact. energy: 0.083 local terms energy: -118.817806 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -472.929955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.929955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.950328 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -129.523 Base-Backbone interact. energy: 0.615 local terms energy: -122.895531 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 5.020 (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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -600.030430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256578 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.004 local terms energy: -158.977093 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -599.908846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105545 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.004 local terms energy: -160.236315 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -590.511836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215810 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -164.156262 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -584.441257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700309 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.004 local terms energy: -155.605808 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -543.395863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329027 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.496 local terms energy: -150.525500 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -537.166916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.166916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463697 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.642 local terms energy: -133.405072 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -38.306 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.481886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.481886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.669024 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -145.550 Base-Backbone interact. energy: 7.430 local terms energy: -128.638977 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -491.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.612870 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.164 local terms energy: -128.192708 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -477.316417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.316417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897923 (E_RNA) where: Base-Base interactions energy: -357.460 where: short stacking energy: -124.676 Base-Backbone interact. energy: 3.470 local terms energy: -126.908592 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -432.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.947403 (E_RNA) where: Base-Base interactions energy: -326.438 where: short stacking energy: -128.181 Base-Backbone interact. energy: 6.571 local terms energy: -125.080680 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 12.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.953268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631973 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.005 local terms energy: -167.191306 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.819 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -602.447595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874198 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -163.825237 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -599.762278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471197 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.042 local terms energy: -165.390327 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.510 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -588.842258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055934 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.239 local terms energy: -154.440224 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.905508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.905508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374505 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -144.971 Base-Backbone interact. energy: 1.994 local terms energy: -139.118381 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.028 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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -520.403898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.403898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601202 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -134.961 Base-Backbone interact. energy: 1.089 local terms energy: -140.203721 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -40.549 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -504.945858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.945858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207370 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -139.294 Base-Backbone interact. energy: 1.269 local terms energy: -125.639122 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -525.586459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.418861 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.115 local terms energy: -127.720162 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -39.257 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -467.312658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.312658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.527444 (E_RNA) where: Base-Base interactions energy: -352.439 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.582 local terms energy: -119.506093 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -445.571434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.571434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209530 (E_RNA) where: Base-Base interactions energy: -338.385 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.083 local terms energy: -117.741610 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.778343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.126300 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -178.426 Base-Backbone interact. energy: -0.292 local terms energy: -163.000075 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.281 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.633305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742533 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.536727 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.678 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -604.394180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569226 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.011 local terms energy: -163.912488 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -590.655542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762783 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.000 local terms energy: -148.191903 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -530.970285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280373 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -136.578 Base-Backbone interact. energy: -1.163 local terms energy: -138.306456 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -38.469 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: 130 Temperature: 1.150000 Total energy: -523.276673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.276673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.808198 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.007 local terms energy: -145.376794 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -41.817 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -535.485556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.485556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195294 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.109 local terms energy: -138.091132 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -499.409300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.409300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.267140 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -140.888 Base-Backbone interact. energy: 7.543 local terms energy: -136.804722 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -493.083860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.495909 (E_RNA) where: Base-Base interactions energy: -355.501 where: short stacking energy: -141.669 Base-Backbone interact. energy: 0.178 local terms energy: -142.172612 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -440.508894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.867883 (E_RNA) where: Base-Base interactions energy: -344.535 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.822 local terms energy: -110.511234 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 15.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.391665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.634563 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -167.292 Base-Backbone interact. energy: 0.057 local terms energy: -170.256564 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.163 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -596.970571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.970571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497018 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.001 local terms energy: -167.236446 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.298 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -590.105199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212684 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.003 local terms energy: -159.266089 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -583.981994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210399 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.007 local terms energy: -153.008865 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -534.764807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.467120 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -140.850 Base-Backbone interact. energy: 0.055 local terms energy: -141.049228 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -547.224088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.224088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451661 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.066 local terms energy: -139.341429 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -41.875 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -520.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.362570 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -141.864 Base-Backbone interact. energy: 2.074 local terms energy: -134.196594 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -507.725777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.263625 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.755 local terms energy: -136.568762 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -488.261940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.261940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.414589 (E_RNA) where: Base-Base interactions energy: -364.207 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.373 local terms energy: -124.834768 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -439.311097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.311097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.057986 (E_RNA) where: Base-Base interactions energy: -345.161 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.459 local terms energy: -111.437680 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 17.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -609.237910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.376748 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.041 local terms energy: -164.464889 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -47.091 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: 132 Temperature: 0.950000 Total energy: -606.403083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451652 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.000 local terms energy: -169.258391 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -590.949122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129318 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.001 local terms energy: -146.624580 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.725 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -587.610658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929479 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.003 local terms energy: -148.847416 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -51.692 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: 132 Temperature: 1.100000 Total energy: -563.745219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.161715 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.327 local terms energy: -148.257146 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -44.423 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -528.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.732910 (E_RNA) where: Base-Base interactions energy: -387.784 where: short stacking energy: -137.769 Base-Backbone interact. energy: -1.266 local terms energy: -139.682339 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.037968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.037968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895062 (E_RNA) where: Base-Base interactions energy: -382.203 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.143 local terms energy: -135.548663 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 2.857 (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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -522.115420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.115420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.813260 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -140.787 Base-Backbone interact. energy: 0.336 local terms energy: -137.588305 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -40.697 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -467.846124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.846124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.138894 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.069 local terms energy: -119.762760 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -456.933533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.933533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.809108 (E_RNA) where: Base-Base interactions energy: -336.823 where: short stacking energy: -123.483 Base-Backbone interact. energy: 1.357 local terms energy: -132.343804 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 10.876 (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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -591.218215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463632 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.001 local terms energy: -162.597085 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.349 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -605.085892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386138 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.000 local terms energy: -163.656118 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -588.783237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931168 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.001 local terms energy: -165.315270 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -594.000025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054953 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.448968 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -557.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593651 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.205 local terms energy: -140.926562 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -42.908 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -515.702329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949735 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.259 local terms energy: -134.397713 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -37.009 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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -518.957351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.957351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169404 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.732 local terms energy: -134.040791 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -41.790 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -490.320863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.320863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.352515 (E_RNA) where: Base-Base interactions energy: -365.580 where: short stacking energy: -132.453 Base-Backbone interact. energy: 0.176 local terms energy: -125.948543 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -506.006280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.006280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777577 (E_RNA) where: Base-Base interactions energy: -382.745 where: short stacking energy: -139.229 Base-Backbone interact. energy: -1.186 local terms energy: -126.857711 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -432.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.048172 (E_RNA) where: Base-Base interactions energy: -320.713 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.956 local terms energy: -121.379177 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -600.504253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795478 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.239 local terms energy: -162.479478 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.730 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -594.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735115 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.002 local terms energy: -163.085125 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -47.622 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -592.188290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444412 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.282 local terms energy: -155.467907 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.810 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367097 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.157 local terms energy: -155.478377 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.987 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -557.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.065280 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.200 local terms energy: -148.484093 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -44.065 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -520.847373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683277 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.179 local terms energy: -126.800472 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -503.570543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.570543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.714328 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.189 local terms energy: -131.324022 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.758 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -539.113995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.576883 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.214 local terms energy: -136.146164 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -40.794 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -431.989746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.989746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.763193 (E_RNA) where: Base-Base interactions energy: -332.126 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.218 local terms energy: -118.418980 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 18.773 (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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -473.849136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.849136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805672 (E_RNA) where: Base-Base interactions energy: -365.735 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.455 local terms energy: -108.614948 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -34.604 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -609.935269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.935269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013375 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.001 local terms energy: -167.946401 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.068 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.664756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987060 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.000 local terms energy: -161.279371 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -589.162629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347143 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.167 local terms energy: -154.553746 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.095 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -561.324821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626949 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.028 local terms energy: -140.871401 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -579.648463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.921318 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.159 local terms energy: -163.781744 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -524.110712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.110712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.688648 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -141.441 Base-Backbone interact. energy: -1.059 local terms energy: -136.110272 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -40.574 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -508.333912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454760 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -138.847 Base-Backbone interact. energy: 3.527 local terms energy: -130.538571 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -522.712770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.712770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480707 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -141.938 Base-Backbone interact. energy: -0.171 local terms energy: -132.953896 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -438.800775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.800775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476533 (E_RNA) where: Base-Base interactions energy: -324.669 where: short stacking energy: -112.978 Base-Backbone interact. energy: -0.136 local terms energy: -122.670729 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -492.384417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.631828 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.651 local terms energy: -133.870465 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -603.976230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303311 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.004 local terms energy: -162.234439 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -600.270602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309386 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.290 local terms energy: -165.335739 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -574.585725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054046 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -159.286 Base-Backbone interact. energy: 0.203 local terms energy: -151.698708 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -584.459463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706889 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.239 local terms energy: -153.901718 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -587.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515014 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.004 local terms energy: -154.539338 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -526.666969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.666969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.458097 (E_RNA) where: Base-Base interactions energy: -383.406 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.561 local terms energy: -144.491772 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -516.256382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.256382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.313876 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.672 local terms energy: -141.051397 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -36.220 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -513.923993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.589583 (E_RNA) where: Base-Base interactions energy: -379.315 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.110 local terms energy: -135.165192 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -38.194 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -512.830048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.830048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.418622 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -136.950 Base-Backbone interact. energy: 0.684 local terms energy: -143.740305 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -391.151234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.151234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772747 (E_RNA) where: Base-Base interactions energy: -298.565 where: short stacking energy: -111.598 Base-Backbone interact. energy: 0.971 local terms energy: -109.178748 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 15.622 (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: 137 Temperature: 0.900000 Total energy: -607.381692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535478 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.001 local terms energy: -169.919635 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -51.631 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -578.723619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.037249 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -155.351 Base-Backbone interact. energy: 0.262 local terms energy: -151.962276 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -588.809440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615307 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.001 local terms energy: -163.613988 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.528 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -589.142781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239427 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.280 local terms energy: -158.238166 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -576.041274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532566 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.813388 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.430 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: 137 Temperature: 1.150000 Total energy: -530.569849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.816557 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.575 local terms energy: -134.540085 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -531.806711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.806711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.187337 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.170 local terms energy: -137.121168 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -37.874 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -520.473194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.473194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.604156 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -143.027 Base-Backbone interact. energy: 1.449 local terms energy: -132.280222 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -495.462610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.462610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.475334 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -139.759 Base-Backbone interact. energy: 1.072 local terms energy: -134.014161 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -39.575 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: 137 Temperature: 1.350000 Total energy: -444.761632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.761632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.647481 (E_RNA) where: Base-Base interactions energy: -342.525 where: short stacking energy: -128.315 Base-Backbone interact. energy: 3.269 local terms energy: -116.391310 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.096379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139634 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.000 local terms energy: -167.770389 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.242 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: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -569.304983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571118 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.017 local terms energy: -150.450544 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -581.577048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.577048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922689 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.002 local terms energy: -151.382660 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.778784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.778784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349682 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -149.719622 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -50.731 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -584.725598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807278 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -160.308309 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.306 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -526.140806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.140806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883331 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -146.142 Base-Backbone interact. energy: 1.269 local terms energy: -138.572513 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.541 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -519.445356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103086 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -142.426 Base-Backbone interact. energy: 7.528 local terms energy: -137.754791 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -515.189283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.189283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.840019 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.187 local terms energy: -140.252718 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -481.963714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.963714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.291729 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.706 local terms energy: -128.300847 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -37.745 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -426.808090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.808090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.195708 (E_RNA) where: Base-Base interactions energy: -331.504 where: short stacking energy: -117.675 Base-Backbone interact. energy: -1.276 local terms energy: -104.415444 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 10.388 (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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -604.203471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567573 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.002 local terms energy: -161.395892 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -590.669509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745311 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.001 local terms energy: -147.469250 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -561.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717579 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.139 local terms energy: -159.101225 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -585.131883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332107 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.445 local terms energy: -153.419170 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -576.322662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.322662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689936 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -143.731998 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -48.346 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -534.253720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.253720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.655223 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -146.150 Base-Backbone interact. energy: -0.617 local terms energy: -139.046143 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -513.014048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375307 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.530 local terms energy: -122.480068 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -489.406607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.606306 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -132.282 Base-Backbone interact. energy: 1.856 local terms energy: -122.140212 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -488.573758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.573758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543030 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -143.979 Base-Backbone interact. energy: 0.144 local terms energy: -121.078602 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -32.631 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -397.876268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.874682 (E_RNA) where: Base-Base interactions energy: -301.741 where: short stacking energy: -106.123 Base-Backbone interact. energy: 1.432 local terms energy: -116.566171 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 18.998 (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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -606.936533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.068376 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.173 local terms energy: -163.730528 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.915 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: 140 Temperature: 0.950000 Total energy: -596.781726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857157 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.211812 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -590.613135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726616 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.002 local terms energy: -155.142274 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -566.097523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339044 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.345 local terms energy: -147.400604 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -577.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075421 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.002 local terms energy: -142.767092 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -529.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974023 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -138.911 Base-Backbone interact. energy: 0.618 local terms energy: -145.390195 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -509.396821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.396821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797299 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.275 local terms energy: -131.011731 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -482.635825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.635825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870180 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.437 local terms energy: -121.268083 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 5.234 (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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -473.266967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.266967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.429216 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -130.098 Base-Backbone interact. energy: 1.710 local terms energy: -105.646200 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -35.099 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: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -392.295850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.295850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.073601 (E_RNA) where: Base-Base interactions energy: -301.299 where: short stacking energy: -112.569 Base-Backbone interact. energy: 6.628 local terms energy: -116.402357 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 18.778 (S_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: 141 Temperature: 0.900000 Total energy: -607.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134094 (E_RNA) where: Base-Base interactions energy: -443.581 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -164.552026 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.251 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -597.014250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165950 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.003 local terms energy: -167.604507 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.301138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850630 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.001 local terms energy: -168.496728 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -586.438604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561382 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.242 local terms energy: -151.615512 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -553.098741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.098741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574085 (E_RNA) where: Base-Base interactions energy: -408.171 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.220 local terms energy: -145.205981 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -505.566257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.566257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015717 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.395 local terms energy: -137.289072 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -530.466556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.466556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.219247 (E_RNA) where: Base-Base interactions energy: -384.712 where: short stacking energy: -133.396 Base-Backbone interact. energy: -0.268 local terms energy: -146.238914 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -493.944302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.944302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.225644 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -133.414 Base-Backbone interact. energy: 3.636 local terms energy: -134.580830 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -471.031919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.031919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205414 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -122.421 Base-Backbone interact. energy: 2.980 local terms energy: -125.240255 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -388.673488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.673488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.986407 (E_RNA) where: Base-Base interactions energy: -300.266 where: short stacking energy: -118.881 Base-Backbone interact. energy: 4.282 local terms energy: -109.002688 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 16.313 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -613.730324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.730324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.868866 (E_RNA) where: Base-Base interactions energy: -442.650 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.001 local terms energy: -171.218287 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -51.580 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: 142 Temperature: 0.950000 Total energy: -596.473961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832182 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.003 local terms energy: -166.445418 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -587.676123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918158 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.002 local terms energy: -156.528177 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -585.793354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027125 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.587 local terms energy: -157.147202 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -47.924 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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -551.446639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048186 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.280 local terms energy: -134.248507 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -42.831 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -525.919766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540059 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -144.419 Base-Backbone interact. energy: 1.920 local terms energy: -142.820656 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -530.120996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.779873 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -144.662 Base-Backbone interact. energy: -1.160 local terms energy: -136.384144 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -497.162039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.162039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.922647 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -135.698 Base-Backbone interact. energy: 2.565 local terms energy: -122.054210 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -536.658948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.658948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.997412 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.000 local terms energy: -133.700012 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -48.032 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -401.123615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.123615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.337691 (E_RNA) where: Base-Base interactions energy: -294.786 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.107 local terms energy: -122.445095 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 16.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -603.786817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874359 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.001 local terms energy: -172.869587 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.152 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.212831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537486 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.000 local terms energy: -172.356641 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -588.048911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.173935 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -155.813959 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.493 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -594.458330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.574471 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.002 local terms energy: -161.221216 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -556.965360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464448 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.349 local terms energy: -142.778349 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -534.381338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.826181 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -144.822 Base-Backbone interact. energy: 1.303 local terms energy: -135.352361 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -523.392552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.959018 (E_RNA) where: Base-Base interactions energy: -395.273 where: short stacking energy: -136.209 Base-Backbone interact. energy: 1.105 local terms energy: -132.221127 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -548.631206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124940 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.001 local terms energy: -143.219880 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -482.830629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.138752 (E_RNA) where: Base-Base interactions energy: -359.695 where: short stacking energy: -136.641 Base-Backbone interact. energy: -1.730 local terms energy: -126.714230 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -389.872797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.872797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531280 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.618 local terms energy: -117.146131 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 20.658 (S_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: 144 Temperature: 0.900000 Total energy: -607.429176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627698 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -171.906744 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -50.631 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -603.123095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189415 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.280 local terms energy: -166.570380 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.042 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -600.889526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141987 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.000 local terms energy: -159.797897 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -52.070 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -584.504915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.828462 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.001 local terms energy: -155.029064 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.924 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -556.237615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.655565 (E_RNA) where: Base-Base interactions energy: -410.200 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.137 local terms energy: -146.317715 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -542.306846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.658981 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -155.748 Base-Backbone interact. energy: 1.223 local terms energy: -133.329305 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -517.088747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.512727 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -140.802 Base-Backbone interact. energy: 2.307 local terms energy: -140.956072 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -566.888398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225945 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.001 local terms energy: -162.507771 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.364 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -502.749324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000547 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.332 local terms energy: -129.526158 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -425.537443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.537443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779655 (E_RNA) where: Base-Base interactions energy: -313.865 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.467 local terms energy: -133.448053 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 22.242 (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: 145 Temperature: 0.900000 Total energy: -607.961466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332782 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.002 local terms energy: -169.226450 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -51.273 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -600.256731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.256731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.439107 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.000 local terms energy: -156.001366 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.913 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.545352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731350 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.413 local terms energy: -164.842051 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.434 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -571.994701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450970 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -157.220 Base-Backbone interact. energy: 1.281 local terms energy: -156.466099 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -573.633782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138773 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.003 local terms energy: -151.726746 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -528.882049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.882049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237344 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.298 local terms energy: -137.173224 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -38.842 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -531.925882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.925882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.446593 (E_RNA) where: Base-Base interactions energy: -385.895 where: short stacking energy: -139.332 Base-Backbone interact. energy: 1.614 local terms energy: -148.165186 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -551.156462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.156462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704751 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.002 local terms energy: -141.133001 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -47.558 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -514.929971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.929971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026442 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.370 local terms energy: -140.119265 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -430.969790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.969790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.739383 (E_RNA) where: Base-Base interactions energy: -323.963 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.553 local terms energy: -120.223418 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 13.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -604.904253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255482 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.006 local terms energy: -167.532576 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.652 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -593.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568610 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.001 local terms energy: -156.126143 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -48.853 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: 146 Temperature: 1.000000 Total energy: -595.343130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.538871 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.002 local terms energy: -164.782549 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -53.034 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -585.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368358 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.011 local terms energy: -160.816553 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -588.313696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549361 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.003 local terms energy: -153.724523 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.066 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -526.137494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.137494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140328 (E_RNA) where: Base-Base interactions energy: -382.697 where: short stacking energy: -138.568 Base-Backbone interact. energy: 0.054 local terms energy: -144.497961 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -566.169958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.169958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476862 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.001 local terms energy: -153.166031 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -51.460 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -508.067649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.020176 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -139.147 Base-Backbone interact. energy: 0.556 local terms energy: -129.106470 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -39.675 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -517.941450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.941450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.536232 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.390 local terms energy: -139.263227 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -420.253665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.253665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.561735 (E_RNA) where: Base-Base interactions energy: -318.454 where: short stacking energy: -115.869 Base-Backbone interact. energy: 2.272 local terms energy: -119.379806 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 15.308 (S_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: 147 Temperature: 0.900000 Total energy: -609.834729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.897535 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -173.476110 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -598.742309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157951 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.000 local terms energy: -165.434478 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.708 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -595.940103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061422 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.002 local terms energy: -155.026126 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.642895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838785 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.006 local terms energy: -161.674741 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -586.658961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844377 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.281 local terms energy: -161.542004 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -561.302901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620710 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.014 local terms energy: -148.069873 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -48.240 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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -524.744115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.744115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.288891 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -145.112 Base-Backbone interact. energy: 0.319 local terms energy: -133.235902 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -40.400 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -513.806283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.334751 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -145.445 Base-Backbone interact. energy: 3.525 local terms energy: -129.089750 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.143 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -495.791935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.791935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.944449 (E_RNA) where: Base-Base interactions energy: -357.273 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.038 local terms energy: -142.709015 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.659 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -410.776409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.776409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.323719 (E_RNA) where: Base-Base interactions energy: -303.028 where: short stacking energy: -101.068 Base-Backbone interact. energy: 0.991 local terms energy: -121.286356 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -602.742823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.742823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881186 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.207 local terms energy: -169.857554 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.256 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: 148 Temperature: 0.950000 Total energy: -598.436169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460660 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.321 local terms energy: -165.519030 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.499 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -600.251437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.510616 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.008 local terms energy: -159.731114 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -585.696290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766828 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.165 local terms energy: -159.235730 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -573.564355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880472 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.008 local terms energy: -149.143370 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.919 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -570.793456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999966 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.002 local terms energy: -138.844648 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.252 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -518.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915153 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -141.176 Base-Backbone interact. energy: 1.392 local terms energy: -143.639380 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -512.004645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.004645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.844852 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.693 local terms energy: -134.460008 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -40.161 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: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -422.569164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.569164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.874485 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -118.627 Base-Backbone interact. energy: -0.804 local terms energy: -123.018970 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -485.897731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.897731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959039 (E_RNA) where: Base-Base interactions energy: -358.778 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.100 local terms energy: -128.081014 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.384041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475296 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.006 local terms energy: -161.123970 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.828 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: 149 Temperature: 0.950000 Total energy: -611.155948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.155948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.494081 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.083 local terms energy: -170.342635 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -597.615671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845556 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.005 local terms energy: -162.909373 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -51.220 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -583.603751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939521 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.477 local terms energy: -165.180729 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -569.443595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545237 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.045 local terms energy: -144.876950 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.371 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -557.337188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.337188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592227 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.005 local terms energy: -146.754866 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -48.609 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -522.409385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.409385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.006153 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.750 local terms energy: -144.932848 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -513.724760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.724760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.231517 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -147.609 Base-Backbone interact. energy: 5.711 local terms energy: -137.322587 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -403.833007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.833007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.225533 (E_RNA) where: Base-Base interactions energy: -296.483 where: short stacking energy: -120.150 Base-Backbone interact. energy: 1.174 local terms energy: -123.917125 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 15.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -491.880933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.880933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.265185 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -136.908 Base-Backbone interact. energy: 1.901 local terms energy: -124.658200 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 4.384 (S_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: 150 Temperature: 0.900000 Total energy: -611.550606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.550606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.719818 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.005 local terms energy: -168.082934 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -609.875455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902558 (E_RNA) where: Base-Base interactions energy: -451.626 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.042 local terms energy: -158.234873 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.960 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -592.974107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172852 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.112840 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.217 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -586.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103259 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.000 local terms energy: -153.760728 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -574.862688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375630 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.018 local terms energy: -157.132359 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -571.322255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962005 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -162.668 Base-Backbone interact. energy: 0.550 local terms energy: -147.129738 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -520.262254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.262254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984568 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -142.581 Base-Backbone interact. energy: 1.965 local terms energy: -141.971732 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -514.956106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.956106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.091129 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -143.327 Base-Backbone interact. energy: 0.744 local terms energy: -125.088540 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -489.254790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.254790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.787399 (E_RNA) where: Base-Base interactions energy: -364.297 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.676 local terms energy: -128.814652 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -428.436768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.436768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.284891 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -105.511 Base-Backbone interact. energy: 0.026 local terms energy: -129.551730 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 13.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -606.107175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.107175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614029 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.477 local terms energy: -166.859776 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -601.811699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933193 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.013 local terms energy: -161.627430 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.650 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: 151 Temperature: 1.000000 Total energy: -587.560171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721086 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -151.610373 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.741 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: 151 Temperature: 1.050000 Total energy: -571.478855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.702805 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.002 local terms energy: -139.169827 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.422 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -586.257114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.257114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330126 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.001 local terms energy: -152.257619 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -51.281 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -546.923355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.923355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374799 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.165 local terms energy: -146.454541 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -41.630 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -573.269352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421324 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.001 local terms energy: -152.124356 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -52.212 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -497.830817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.830817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.750013 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -146.215 Base-Backbone interact. energy: 5.443 local terms energy: -131.838108 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -515.458677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971428 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -133.939 Base-Backbone interact. energy: 3.027 local terms energy: -142.347136 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -424.901550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.901550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.498895 (E_RNA) where: Base-Base interactions energy: -319.067 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.528 local terms energy: -120.904247 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 15.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -613.558890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.558890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.751807 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.289 local terms energy: -170.796094 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.902 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -600.381253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.748830 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.000 local terms energy: -164.534746 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.907 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -589.625077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.774737 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.001 local terms energy: -159.073670 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -576.293934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548344 (E_RNA) where: Base-Base interactions energy: -421.858 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.002 local terms energy: -154.688968 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -586.999953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402368 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.001 local terms energy: -151.838906 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.299 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -533.126812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.403101 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -147.801 Base-Backbone interact. energy: 1.284 local terms energy: -136.194967 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.918 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -512.660822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.660822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.099423 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -144.229 Base-Backbone interact. energy: 0.152 local terms energy: -125.285217 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -38.940 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -568.763399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974318 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.002 local terms energy: -150.279705 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -510.357459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.357459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.567270 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -144.159 Base-Backbone interact. energy: 0.658 local terms energy: -130.537704 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -411.977484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.977484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.208342 (E_RNA) where: Base-Base interactions energy: -312.613 where: short stacking energy: -116.863 Base-Backbone interact. energy: 4.568 local terms energy: -119.163275 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.088269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315858 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.000 local terms energy: -163.902953 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -595.192653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434713 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.000 local terms energy: -163.992628 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -51.419 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -588.290048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636891 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -169.692 Base-Backbone interact. energy: -1.183 local terms energy: -146.890797 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -577.753924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534734 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.012 local terms energy: -153.529938 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.282 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -571.511808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534621 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.041 local terms energy: -152.641466 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -521.690706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.690706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.646302 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -146.443 Base-Backbone interact. energy: 0.613 local terms energy: -147.052551 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -516.045457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.045457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.563737 (E_RNA) where: Base-Base interactions energy: -385.090 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.020 local terms energy: -131.453624 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -559.037374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.037374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309857 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.021 local terms energy: -146.201636 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -48.016 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -484.850947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.850947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218289 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -136.800 Base-Backbone interact. energy: 2.519 local terms energy: -115.505455 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -420.849262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.037766 (E_RNA) where: Base-Base interactions energy: -322.893 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.580 local terms energy: -110.564815 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 13.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -609.394571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.394571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.454644 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.042 local terms energy: -168.585891 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -600.077020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217285 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.000 local terms energy: -167.571813 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.846 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -589.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175340 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.123 local terms energy: -151.844081 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.181226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444208 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.003 local terms energy: -144.465253 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -581.978035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075179 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.002 local terms energy: -159.055057 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.421 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: 154 Temperature: 1.150000 Total energy: -518.765299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.765299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.841586 (E_RNA) where: Base-Base interactions energy: -378.646 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.247 local terms energy: -141.948796 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -39.124 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -566.213131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518665 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.002 local terms energy: -131.809743 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -516.117170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.117170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.695687 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.426 local terms energy: -125.526512 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -503.190704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.346731 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.761 local terms energy: -123.544291 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -436.865556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.865556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.451424 (E_RNA) where: Base-Base interactions energy: -317.254 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.538 local terms energy: -132.659260 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 13.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.752679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900475 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.000 local terms energy: -163.267792 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -49.027 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: 155 Temperature: 0.950000 Total energy: -600.551386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782986 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.000 local terms energy: -152.728127 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -51.053 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -588.695162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741047 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -157.092255 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -587.888319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066970 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.009 local terms energy: -158.145109 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -570.422292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.575354 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.000 local terms energy: -148.415042 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.069 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -569.810830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059756 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.002 local terms energy: -160.185170 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -515.563768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.170966 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.768 local terms energy: -143.781590 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -37.797 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -502.859420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.859420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.204407 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.457 local terms energy: -115.738321 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -504.394804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.394804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326744 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -134.783 Base-Backbone interact. energy: 1.157 local terms energy: -133.452237 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -439.158322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.158322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.167183 (E_RNA) where: Base-Base interactions energy: -337.627 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.049 local terms energy: -116.491339 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 15.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -604.053834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255582 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.004 local terms energy: -168.516706 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -52.447 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.127841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288167 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.000 local terms energy: -165.578705 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.780 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -598.776697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.776697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981308 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.591 local terms energy: -160.884495 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -585.834436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.834436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091486 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.003 local terms energy: -156.158325 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -575.864280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162936 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.002 local terms energy: -156.175214 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -51.371 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -573.799830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.120165 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.001 local terms energy: -153.848196 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.272 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: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -534.627486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.627486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120436 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -141.477 Base-Backbone interact. energy: 1.256 local terms energy: -145.977581 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -513.871157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450587 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.355 local terms energy: -122.583498 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -502.106344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.106344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.752460 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -142.853 Base-Backbone interact. energy: 1.008 local terms energy: -125.209173 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -447.283155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.283155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.723223 (E_RNA) where: Base-Base interactions energy: -338.771 where: short stacking energy: -121.898 Base-Backbone interact. energy: 0.676 local terms energy: -121.628498 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.236584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.236584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.832441 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.413 local terms energy: -169.606592 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -52.488 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.483880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646370 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.575 local terms energy: -167.336552 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.862 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -598.080047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347928 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.427 local terms energy: -171.705958 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.486 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.785643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049745 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.001 local terms energy: -147.396594 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -576.273605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671987 (E_RNA) where: Base-Base interactions energy: -426.904 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.000 local terms energy: -149.767490 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.917 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -566.291370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413406 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -144.936275 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.487 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -515.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.010015 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.019 local terms energy: -112.382603 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -501.526893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.526893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956343 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.880 local terms energy: -123.804298 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -40.827 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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -501.421253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.421253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.033884 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.114 local terms energy: -128.356958 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -446.581460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.581460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.824391 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -124.467 Base-Backbone interact. energy: 0.093 local terms energy: -122.769346 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 16.243 (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: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -620.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.224179 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.001 local terms energy: -176.300128 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.835 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -614.955238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.955238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.288276 (E_RNA) where: Base-Base interactions energy: -442.569 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.001 local terms energy: -172.718490 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -593.193241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298899 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.006 local terms energy: -153.078360 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -593.434309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565171 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.001 local terms energy: -161.418328 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.421 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -573.589161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767586 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.239 local terms energy: -153.539842 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -49.418 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -578.103957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475995 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.001 local terms energy: -148.224841 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -500.396652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.396652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.995464 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -132.307 Base-Backbone interact. energy: 1.149 local terms energy: -134.737720 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -39.178 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -509.218787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.218787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.755146 (E_RNA) where: Base-Base interactions energy: -379.520 where: short stacking energy: -142.592 Base-Backbone interact. energy: 3.579 local terms energy: -133.974363 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -450.706784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304095 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -130.152 Base-Backbone interact. energy: -0.216 local terms energy: -123.377702 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -502.505863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.505863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573970 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.006 local terms energy: -128.567277 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.100100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215852 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.001 local terms energy: -173.372831 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.766 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.224963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636282 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.055 local terms energy: -162.772494 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -51.437 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -590.251690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405861 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.241 local terms energy: -159.012592 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -594.564345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.564345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748884 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.001 local terms energy: -152.404441 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.858 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -572.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041248 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.595 local terms energy: -148.093876 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.394 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -574.520873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039784 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.005 local terms energy: -164.068189 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -509.866308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.866308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326739 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -137.192 Base-Backbone interact. energy: 3.413 local terms energy: -137.233926 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.460 (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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -520.193840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.193840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.497985 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -145.101 Base-Backbone interact. energy: 1.646 local terms energy: -127.724536 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -458.917146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.917146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795727 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -123.772 Base-Backbone interact. energy: 1.605 local terms energy: -123.862811 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.250 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -486.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.957627 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.563 local terms energy: -127.089261 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -606.417442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518232 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.001 local terms energy: -165.443554 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.000 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -597.585764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.585764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.980228 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.006 local terms energy: -164.733600 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -590.729707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809963 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.000 local terms energy: -157.943234 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -584.832807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321559 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.001 local terms energy: -153.216528 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -562.054890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538610 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -136.427089 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -564.793967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159564 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.006 local terms energy: -151.765679 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -515.756195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.756195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.280349 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -138.628 Base-Backbone interact. energy: 1.986 local terms energy: -124.708294 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -502.822621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.822621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.239523 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.238 local terms energy: -117.239448 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -493.416962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.416962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.062093 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.198 local terms energy: -127.539396 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -448.840391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.840391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.638663 (E_RNA) where: Base-Base interactions energy: -344.514 where: short stacking energy: -130.384 Base-Backbone interact. energy: 2.827 local terms energy: -119.951069 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 12.798 (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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -600.284394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340837 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.001 local terms energy: -167.440550 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.915 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -593.292012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513985 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.001 local terms energy: -157.495345 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.576 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -597.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050570 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.000 local terms energy: -164.323128 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -591.713599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075027 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.004 local terms energy: -159.990595 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.357 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -576.113345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.113345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373339 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.123 local terms energy: -149.398976 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -568.645611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.645611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028391 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.017 local terms energy: -154.316271 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -50.398 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -514.028877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.941614 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -140.989 Base-Backbone interact. energy: -1.088 local terms energy: -135.475987 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -35.333 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: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -491.689558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.689558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.044370 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.842 local terms energy: -111.834124 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -38.537 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -500.874103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.874103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702651 (E_RNA) where: Base-Base interactions energy: -367.517 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.486 local terms energy: -136.699607 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -431.808565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.808565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.245272 (E_RNA) where: Base-Base interactions energy: -336.584 where: short stacking energy: -124.009 Base-Backbone interact. energy: -1.025 local terms energy: -110.635819 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -605.946507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952638 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -165.898071 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -595.884583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201973 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.006 local terms energy: -162.953041 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.043195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.043195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189419 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.005 local terms energy: -158.309487 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -51.379 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: 162 Temperature: 1.050000 Total energy: -591.620868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139705 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.211 local terms energy: -164.010236 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.412 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -577.939394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037217 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.000 local terms energy: -154.763048 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.441 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -572.932762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.932762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408486 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.005 local terms energy: -143.122386 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -47.165 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -501.708311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.708311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.558021 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -137.512 Base-Backbone interact. energy: 0.922 local terms energy: -128.496597 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -490.875352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.875352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.268048 (E_RNA) where: Base-Base interactions energy: -354.124 where: short stacking energy: -127.945 Base-Backbone interact. energy: -0.107 local terms energy: -137.037365 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -35.345 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -492.572621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.572621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592042 (E_RNA) where: Base-Base interactions energy: -366.225 where: short stacking energy: -131.914 Base-Backbone interact. energy: -0.077 local terms energy: -128.290038 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -408.430405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.430405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.955885 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.535 local terms energy: -118.922478 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 17.525 (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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -616.970684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.970684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.172252 (E_RNA) where: Base-Base interactions energy: -452.244 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.000 local terms energy: -164.928228 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -52.797 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: 163 Temperature: 0.950000 Total energy: -598.641146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987623 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.000 local terms energy: -163.825989 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.044 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -587.327403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584396 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.157 local terms energy: -154.991179 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.249 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.715925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918686 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.002 local terms energy: -156.765899 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -51.395 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -580.725746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888854 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.083 local terms energy: -157.374346 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -569.858322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152393 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.001 local terms energy: -159.036287 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -514.735978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.735978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.606212 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.800 local terms energy: -133.987699 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -38.709 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -486.219454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.219454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.641989 (E_RNA) where: Base-Base interactions energy: -362.841 where: short stacking energy: -137.878 Base-Backbone interact. energy: 0.502 local terms energy: -126.302247 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -489.531016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.531016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820470 (E_RNA) where: Base-Base interactions energy: -362.352 where: short stacking energy: -127.900 Base-Backbone interact. energy: 0.574 local terms energy: -129.042034 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -39.306 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -420.196539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.196539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.591046 (E_RNA) where: Base-Base interactions energy: -304.382 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.670 local terms energy: -128.646274 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 13.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -601.076916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101919 (E_RNA) where: Base-Base interactions energy: -449.339 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.002 local terms energy: -151.761724 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.195 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -599.680947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009242 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.001 local terms energy: -159.515526 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -596.828819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001213 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.011 local terms energy: -161.189737 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -587.576670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847671 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.000 local terms energy: -157.350247 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -577.193775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320601 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -149.337327 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.464 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -579.234627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401144 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.174 local terms energy: -155.875725 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -511.358202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495238 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -134.695 Base-Backbone interact. energy: 1.494 local terms energy: -123.964802 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -475.855755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.319655 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.231 local terms energy: -125.389686 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -494.871188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.871188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.100365 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -139.383 Base-Backbone interact. energy: 1.140 local terms energy: -122.430600 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -411.841413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.298431 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -108.367 Base-Backbone interact. energy: -1.320 local terms energy: -119.100180 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 13.457 (S_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: 165 Temperature: 0.900000 Total energy: -607.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485083 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.002 local terms energy: -169.584984 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.223223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639078 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.000 local terms energy: -162.530141 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -603.819301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848604 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.010 local terms energy: -165.266969 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -579.073554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.073554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238492 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.004 local terms energy: -152.209681 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.040 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.762112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945353 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.001 local terms energy: -151.811584 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -47.357 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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -516.686117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.054867 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -131.439 Base-Backbone interact. energy: 0.450 local terms energy: -127.547550 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -561.604200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005672 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.021 local terms energy: -149.914931 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -507.619211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368202 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -131.644 Base-Backbone interact. energy: 0.171 local terms energy: -138.644579 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -477.211948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.211948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066874 (E_RNA) where: Base-Base interactions energy: -345.536 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.232 local terms energy: -137.298943 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -398.113258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.113258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.086952 (E_RNA) where: Base-Base interactions energy: -296.141 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.095 local terms energy: -111.851179 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -610.695421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.695421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.890653 (E_RNA) where: Base-Base interactions energy: -444.629 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.002 local terms energy: -166.260116 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -52.035 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -603.957786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207349 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.000 local terms energy: -168.732461 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -587.687498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789531 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.013 local terms energy: -155.418009 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -594.056234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257414 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.001 local terms energy: -158.592915 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.697 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -577.490008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791370 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.128 local terms energy: -150.701829 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -48.418 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.730558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.569575 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.325 local terms energy: -135.990067 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -565.230333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528197 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.008 local terms energy: -147.459045 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -486.232084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.807916 (E_RNA) where: Base-Base interactions energy: -352.754 where: short stacking energy: -127.339 Base-Backbone interact. energy: 2.627 local terms energy: -137.680494 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 1.576 (S_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: 166 Temperature: 1.300000 Total energy: -510.123585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.905480 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -137.663 Base-Backbone interact. energy: 0.520 local terms energy: -139.944082 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -437.177351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.177351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.868382 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -124.074 Base-Backbone interact. energy: 0.676 local terms energy: -138.692587 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 15.691 (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: 167 Temperature: 0.900000 Total energy: -606.875263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050988 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.056 local terms energy: -160.034872 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -598.151385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419468 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.634 local terms energy: -169.349751 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -51.176 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -583.029668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116808 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.005 local terms energy: -157.656429 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -584.921632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305389 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.124 local terms energy: -157.611213 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -573.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361750 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.000 local terms energy: -142.403377 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -47.999 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -575.832789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053413 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.004 local terms energy: -151.355505 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -48.833 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -525.431681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.431681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632051 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -144.371 Base-Backbone interact. energy: 4.836 local terms energy: -136.941396 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -545.025384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366894 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -151.213 Base-Backbone interact. energy: -1.208 local terms energy: -140.907191 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -487.397601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.397601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.069746 (E_RNA) where: Base-Base interactions energy: -361.818 where: short stacking energy: -135.319 Base-Backbone interact. energy: 0.277 local terms energy: -127.527866 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -432.760504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.760504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.483018 (E_RNA) where: Base-Base interactions energy: -321.494 where: short stacking energy: -122.611 Base-Backbone interact. energy: 1.649 local terms energy: -130.638546 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 17.723 (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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.744068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.744068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105464 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.159 local terms energy: -165.702838 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.715 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -596.765266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145043 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.305570 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -53.089 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: 168 Temperature: 1.000000 Total energy: -600.676061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915424 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -165.007 Base-Backbone interact. energy: 0.073 local terms energy: -170.371561 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -582.259471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689194 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.240 local terms energy: -156.096315 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -591.292967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669832 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.122 local terms energy: -160.476577 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -568.397639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017796 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.157 local terms energy: -148.411247 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -555.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.048483 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -158.583 Base-Backbone interact. energy: 1.721 local terms energy: -144.351485 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -48.289 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -509.211096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.211096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.972512 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.347 local terms energy: -134.774016 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -483.763001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.763001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.023601 (E_RNA) where: Base-Base interactions energy: -359.167 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.235 local terms energy: -129.621357 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -435.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.190546 (E_RNA) where: Base-Base interactions energy: -340.600 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.401 local terms energy: -111.189697 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 16.590 (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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -610.903407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.903407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135399 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.005 local terms energy: -167.495134 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.673715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.854595 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.001 local terms energy: -164.995013 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.241 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -590.801880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221402 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.001 local terms energy: -153.690692 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.550 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -589.569715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820992 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.002 local terms energy: -163.550962 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -576.681506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.930561 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.002 local terms energy: -157.499524 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.377 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -564.384056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521673 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.244 local terms energy: -148.602626 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -49.157 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -562.818393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993539 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.002 local terms energy: -144.317836 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -515.400644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.080551 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.664 local terms energy: -130.823840 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -488.712342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.712342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.841687 (E_RNA) where: Base-Base interactions energy: -365.259 where: short stacking energy: -131.788 Base-Backbone interact. energy: 0.102 local terms energy: -124.684552 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -434.922759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.922759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.273274 (E_RNA) where: Base-Base interactions energy: -337.606 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.434 local terms energy: -113.233823 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 16.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -608.072101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.564890 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.282 local terms energy: -171.685622 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.114 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -609.361058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545220 (E_RNA) where: Base-Base interactions energy: -449.673 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.290 local terms energy: -159.582468 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -52.927 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -588.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859120 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.000 local terms energy: -162.815781 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -593.189862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243224 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.124 local terms energy: -165.182418 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -49.514 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -577.903825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073859 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.002 local terms energy: -156.918572 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.853 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.384021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.384021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889995 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.002 local terms energy: -153.281319 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.219 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -562.667861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.890400 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.123 local terms energy: -142.142142 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.984 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -506.291759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.824704 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -131.130 Base-Backbone interact. energy: 0.571 local terms energy: -124.527912 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -38.172 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: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -497.743079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.743079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264953 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.868 local terms energy: -118.645837 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -38.850 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -444.592470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.592470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636557 (E_RNA) where: Base-Base interactions energy: -343.611 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.222 local terms energy: -118.803191 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 18.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -602.611732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.946532 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -158.650824 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -50.626 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -601.655260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955894 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.587 local terms energy: -171.735879 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -595.210148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283373 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.001 local terms energy: -157.995189 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -582.499693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.657623 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.031 local terms energy: -153.715078 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.657 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.640695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921174 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.726 local terms energy: -148.444301 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.024 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.706132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946378 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.043 local terms energy: -150.398193 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -558.422935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187483 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.403 local terms energy: -152.394386 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -510.139092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.139092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.883368 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.190 local terms energy: -149.681744 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 4.744 (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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.982085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575292 (E_RNA) where: Base-Base interactions energy: -364.454 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.209 local terms energy: -140.912712 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -430.889817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.889817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.092910 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.155 local terms energy: -119.944861 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 17.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -617.811998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.811998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.952540 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.001 local terms energy: -173.433655 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -601.680241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380270 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -167.702678 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -49.094 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -583.403450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834555 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.240 local terms energy: -152.637410 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.261 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -582.122705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.369667 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.122 local terms energy: -160.361691 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -576.505527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735087 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.282 local terms energy: -149.318508 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.992 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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -569.523788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723679 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.002 local terms energy: -155.274005 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.858 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -563.697282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.697282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917061 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.034 local terms energy: -141.890552 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -48.551 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -510.612126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.612126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.811361 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -135.887 Base-Backbone interact. energy: -0.120 local terms energy: -136.625649 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.560 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -500.357259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.357259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176913 (E_RNA) where: Base-Base interactions energy: -373.009 where: short stacking energy: -137.990 Base-Backbone interact. energy: 1.320 local terms energy: -129.487638 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -39.449 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -435.630753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.630753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.064539 (E_RNA) where: Base-Base interactions energy: -321.598 where: short stacking energy: -120.948 Base-Backbone interact. energy: 0.904 local terms energy: -131.369920 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 16.434 (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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -603.210585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.210585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.512983 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.001 local terms energy: -162.004649 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.954 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -593.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767081 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.051 local terms energy: -161.107232 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -594.411702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496409 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.000 local terms energy: -161.487862 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -51.385 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -590.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268767 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.129 local terms energy: -163.378807 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -586.155033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535398 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.005 local terms energy: -165.587741 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.888 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: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -574.287052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.287052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644448 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -161.015 Base-Backbone interact. energy: 0.080 local terms energy: -153.501980 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -559.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273696 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.241 local terms energy: -148.853516 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -49.063 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -510.501950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098610 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.207 local terms energy: -141.794452 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -38.915 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -492.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269668 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.294 local terms energy: -129.579821 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -36.414 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -426.484084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.484084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.861214 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.124 local terms energy: -108.539882 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 18.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -603.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565576 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.001 local terms energy: -168.620578 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -591.388142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620505 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.212 local terms energy: -152.563782 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.262 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: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -591.366786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402768 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -165.219 Base-Backbone interact. energy: 0.350 local terms energy: -156.711489 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.202 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: 174 Temperature: 1.050000 Total energy: -587.248765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107271 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.005 local terms energy: -159.949663 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -578.465554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060752 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.006 local terms energy: -156.115769 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.344 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -570.133899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277967 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.001 local terms energy: -149.729622 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.440 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -526.319247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.319247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254513 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -142.833 Base-Backbone interact. energy: 2.591 local terms energy: -138.771927 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -550.481667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.824018 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.311 local terms energy: -130.579450 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -500.266267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.266267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.280137 (E_RNA) where: Base-Base interactions energy: -376.328 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.327 local terms energy: -124.624322 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -394.527369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.527369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.325560 (E_RNA) where: Base-Base interactions energy: -306.999 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.201 local terms energy: -109.125940 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 21.798 (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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -614.067296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267323 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.000 local terms energy: -168.026738 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -51.738 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -606.113037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.252502 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.280 local terms energy: -170.426358 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.355 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: 175 Temperature: 1.000000 Total energy: -585.139092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408916 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.006 local terms energy: -157.910382 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.246 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: 175 Temperature: 1.050000 Total energy: -579.144451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645371 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.002 local terms energy: -154.536077 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -577.156721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568654 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.000 local terms energy: -155.455474 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.244 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -568.913265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044773 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.005 local terms energy: -146.045610 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -521.002046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173353 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -148.092 Base-Backbone interact. energy: 1.598 local terms energy: -134.142993 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -40.654 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -548.959797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.322369 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.011 local terms energy: -140.936474 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.749 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -503.692461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.692461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554761 (E_RNA) where: Base-Base interactions energy: -375.824 where: short stacking energy: -139.004 Base-Backbone interact. energy: 5.035 local terms energy: -134.765927 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -414.264399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.264399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.193503 (E_RNA) where: Base-Base interactions energy: -324.944 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.041 local terms energy: -110.208190 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 20.929 (S_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: 176 Temperature: 0.900000 Total energy: -606.730589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747579 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.006 local terms energy: -164.487187 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -596.458773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890551 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.746137 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -580.592380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834971 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.369 local terms energy: -162.013637 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -575.603238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191920 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.085 local terms energy: -157.488460 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -577.075818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.075818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315287 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.125 local terms energy: -143.705111 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -571.047937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.047937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201397 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.009 local terms energy: -156.588205 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.983 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -567.782228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344242 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.001 local terms energy: -147.413298 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -49.781 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -495.280584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.280584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470454 (E_RNA) where: Base-Base interactions energy: -360.718 where: short stacking energy: -128.280 Base-Backbone interact. energy: 1.956 local terms energy: -137.709064 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -505.849545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116011 (E_RNA) where: Base-Base interactions energy: -364.000 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.550 local terms energy: -142.566122 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -454.404326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.404326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.086503 (E_RNA) where: Base-Base interactions energy: -348.588 where: short stacking energy: -133.387 Base-Backbone interact. energy: 3.956 local terms energy: -125.454317 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 15.682 (S_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: 177 Temperature: 0.900000 Total energy: -604.609321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876508 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.253 local terms energy: -163.668797 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.519 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -590.391600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546039 (E_RNA) where: Base-Base interactions energy: -435.383 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.004 local terms energy: -158.976085 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -588.325342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604040 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.004 local terms energy: -157.396604 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.036 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.106429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340505 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.002 local terms energy: -139.145069 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -574.414742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560380 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.075 local terms energy: -145.859968 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.425 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -571.874571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110846 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.001 local terms energy: -150.662284 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.407 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -564.097452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601803 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.001 local terms energy: -153.814357 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.769 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -517.172709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.172709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.520709 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -143.318 Base-Backbone interact. energy: 1.617 local terms energy: -134.891540 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -508.479237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.967441 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.449 local terms energy: -127.022038 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -35.061 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -436.691195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.691195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.892664 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -120.308 Base-Backbone interact. energy: 1.846 local terms energy: -121.931498 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 19.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -603.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359304 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.000 local terms energy: -167.674900 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -596.592192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678131 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -165.465 Base-Backbone interact. energy: 0.482 local terms energy: -157.680414 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -590.785085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986763 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -164.574 Base-Backbone interact. energy: 1.615 local terms energy: -157.864420 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -583.843491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.843491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.020944 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.017 local terms energy: -153.117618 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.797 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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -585.489208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660608 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.042 local terms energy: -162.292501 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.927 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -568.921222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.300894 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.004 local terms energy: -155.647459 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -510.821832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.745268 (E_RNA) where: Base-Base interactions energy: -369.361 where: short stacking energy: -134.423 Base-Backbone interact. energy: 0.903 local terms energy: -143.286923 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -566.782489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073277 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.011 local terms energy: -152.711896 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.317 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -511.499984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.346130 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.850 local terms energy: -129.292724 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -41.002 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -408.462139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.462139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.915451 (E_RNA) where: Base-Base interactions energy: -304.619 where: short stacking energy: -124.220 Base-Backbone interact. energy: 0.480 local terms energy: -123.776441 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 19.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.931980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.031397 (E_RNA) where: Base-Base interactions energy: -449.420 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.001 local terms energy: -162.610384 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.457 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -600.552756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762731 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -167.516 Base-Backbone interact. energy: 0.279 local terms energy: -161.299525 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -582.404568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.404568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659289 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.002 local terms energy: -149.351877 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -582.225707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501449 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.125 local terms energy: -157.369047 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -580.947330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166850 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.002 local terms energy: -150.588392 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -566.248163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.875564 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.294 local terms energy: -145.471443 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -48.529 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -520.022311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952476 (E_RNA) where: Base-Base interactions energy: -382.184 where: short stacking energy: -136.824 Base-Backbone interact. energy: 3.872 local terms energy: -142.640013 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -523.717590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.423735 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -138.198 Base-Backbone interact. energy: 0.416 local terms energy: -145.124795 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -38.883 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -569.670706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.670706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783891 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.216 local terms energy: -149.007363 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.798 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.966677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.966677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.445352 (E_RNA) where: Base-Base interactions energy: -335.500 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.017 local terms energy: -127.928205 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 21.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -606.684431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811585 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -167.066189 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -49.431 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -610.530714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.530714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794782 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.000 local terms energy: -172.944873 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -586.521359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916065 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -154.805915 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -579.191916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359728 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -168.795 Base-Backbone interact. energy: 0.101 local terms energy: -148.511899 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -575.870877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141848 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.003 local terms energy: -153.537550 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -563.809630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.420054 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.486 local terms energy: -152.475265 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -510.621904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.621904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.304282 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -142.731 Base-Backbone interact. energy: 4.492 local terms energy: -141.989633 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -40.215 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -517.591970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599656 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -143.417 Base-Backbone interact. energy: 4.429 local terms energy: -137.946403 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 1.008 (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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -558.519516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040932 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.013 local terms energy: -134.371591 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -48.620 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -470.681580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.681580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647241 (E_RNA) where: Base-Base interactions energy: -364.836 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.115 local terms energy: -128.696452 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 22.966 (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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -605.627363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.627363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699962 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.000 local terms energy: -160.924782 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -598.479311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556684 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.001 local terms energy: -161.011567 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.664 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -597.619208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.619208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724139 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.126 local terms energy: -157.796635 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -573.097741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470976 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.239 local terms energy: -146.100561 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -582.370371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556627 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.000 local terms energy: -157.253847 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.344 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: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -531.178267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755517 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -138.832 Base-Backbone interact. energy: 0.467 local terms energy: -139.423651 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -555.780700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.923806 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.047 local terms energy: -143.514509 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -559.080369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.372447 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.211 local terms energy: -140.685904 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.152 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -490.925795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.925795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305953 (E_RNA) where: Base-Base interactions energy: -367.201 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.501 local terms energy: -124.603267 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -464.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753660 (E_RNA) where: Base-Base interactions energy: -362.279 where: short stacking energy: -134.521 Base-Backbone interact. energy: -0.003 local terms energy: -125.471286 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 23.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -604.063178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.063178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258745 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.197 local terms energy: -173.111473 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -51.788 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: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -599.226512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404256 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.009 local terms energy: -164.453013 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.928 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -583.612517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.612517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.897397 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.002 local terms energy: -159.271173 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.435 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -570.080343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476690 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.002 local terms energy: -153.230702 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -589.787312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965176 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.001 local terms energy: -152.644270 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.615 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -518.673192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386916 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -146.836 Base-Backbone interact. energy: 1.648 local terms energy: -136.855767 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -562.403393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730615 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.006 local terms energy: -147.781310 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -48.538 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -559.742710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318350 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.001 local terms energy: -143.564561 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.007 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -476.474886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.474886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.546423 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.312 local terms energy: -117.834495 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -477.895857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.895857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285167 (E_RNA) where: Base-Base interactions energy: -367.396 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.243 local terms energy: -133.645775 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 23.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -608.646647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896818 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.575 local terms energy: -166.905165 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -593.620103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998091 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.012 local terms energy: -164.929280 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -593.649585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963786 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -162.202 Base-Backbone interact. energy: 0.005 local terms energy: -165.044374 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -49.845 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.372085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654337 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.002 local terms energy: -155.598124 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.179 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -575.785172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074172 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.003 local terms energy: -156.223962 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.315 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: 183 Temperature: 1.150000 Total energy: -575.728680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838359 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.629 local terms energy: -157.593475 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -510.093794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.878424 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -143.425 Base-Backbone interact. energy: 0.404 local terms energy: -139.441873 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -37.935 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -549.173779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233888 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.241 local terms energy: -129.988595 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.276 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: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -494.668932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.668932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.107926 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -140.117 Base-Backbone interact. energy: 3.574 local terms energy: -123.355167 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -39.703 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -468.986587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.986587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.338397 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.081 local terms energy: -123.452542 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 21.352 (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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -604.662113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777912 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.321 local terms energy: -158.170389 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.470767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666399 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.001 local terms energy: -163.105977 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -607.594237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781065 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.083 local terms energy: -166.251911 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -585.672406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849624 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.123 local terms energy: -147.345896 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.920 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: 184 Temperature: 1.100000 Total energy: -588.773837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074471 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.196887 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.304 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -567.179540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869128 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.322 local terms energy: -145.919533 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -573.191073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513987 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.021 local terms energy: -154.741903 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.864 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: 184 Temperature: 1.250000 Total energy: -493.758620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.758620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.208417 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -141.334 Base-Backbone interact. energy: 2.630 local terms energy: -126.132074 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -490.345703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.345703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.118216 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.001 local terms energy: -125.059037 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 21.773 (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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -475.310709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.310709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.717384 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -129.052 Base-Backbone interact. energy: -0.129 local terms energy: -126.407109 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.816461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.148156 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.001 local terms energy: -170.202346 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -595.736007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230916 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -158.059711 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -598.756154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842230 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.001 local terms energy: -156.836500 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -586.142367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251700 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.001 local terms energy: -152.866525 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.361 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -586.443565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560616 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.051 local terms energy: -154.926303 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -52.713 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -565.631820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.968123 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.010 local terms energy: -156.590746 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -557.162929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416254 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.001 local terms energy: -149.418454 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -47.764 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -497.459598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.459598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.617764 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.000 local terms energy: -138.745358 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 22.158 (S_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: 185 Temperature: 1.300000 Total energy: -494.357382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215102 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -142.137 Base-Backbone interact. energy: 0.729 local terms energy: -123.695347 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -473.745826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.745826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.672576 (E_RNA) where: Base-Base interactions energy: -359.545 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.469 local terms energy: -117.659018 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -606.827159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.932025 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.003 local terms energy: -162.884992 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -601.747578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.747578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915710 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.003 local terms energy: -166.018876 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -595.864005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052090 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.001 local terms energy: -160.586735 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -586.734995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769610 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.001 local terms energy: -156.648041 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -51.700 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -574.734033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954247 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.000 local terms energy: -143.996396 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -571.594003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884932 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.012 local terms energy: -150.595359 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -50.416 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: 186 Temperature: 1.200000 Total energy: -507.984739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.408366 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -157.098 Base-Backbone interact. energy: 0.739 local terms energy: -139.665035 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 23.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -574.623216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927686 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.019 local terms energy: -147.281326 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -49.972 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -467.496563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.496563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400771 (E_RNA) where: Base-Base interactions energy: -349.332 where: short stacking energy: -130.747 Base-Backbone interact. energy: -0.408 local terms energy: -122.660879 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 4.904 (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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -466.855998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.855998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.753432 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -134.463 Base-Backbone interact. energy: 2.073 local terms energy: -118.882259 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -603.771017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851632 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.001 local terms energy: -166.296979 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -598.282134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816888 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -163.278923 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -50.152 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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -591.267797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468519 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.000 local terms energy: -157.437180 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -577.255176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705136 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.002 local terms energy: -155.045108 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -567.013634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417651 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.006 local terms energy: -151.905581 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.223 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -572.463803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.463803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.735605 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.048 local terms energy: -149.135695 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -515.179629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.179629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.305771 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.059 local terms energy: -145.697887 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 21.126 (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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -557.653137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.653137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.806955 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.001 local terms energy: -146.961118 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -49.091 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -476.953481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.953481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.888325 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.172 local terms energy: -124.795424 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -489.455135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.455135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.878787 (E_RNA) where: Base-Base interactions energy: -360.758 where: short stacking energy: -139.155 Base-Backbone interact. energy: 0.067 local terms energy: -131.292307 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -603.621013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951107 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.001 local terms energy: -167.474419 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -600.108643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.108643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262815 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.807645 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -50.339 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: 188 Temperature: 1.000000 Total energy: -591.851620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238463 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.165 local terms energy: -158.688428 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.159 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -585.878139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074980 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.003 local terms energy: -155.210615 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -577.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124575 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.005 local terms energy: -153.150419 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -570.582338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008530 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.008 local terms energy: -152.144817 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -564.732580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.173427 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.131 local terms energy: -150.685395 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -50.462 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -494.516268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.516268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920181 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.216 local terms energy: -134.043436 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 21.404 (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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -492.497111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.497111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345583 (E_RNA) where: Base-Base interactions energy: -368.132 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.046 local terms energy: -125.354397 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -455.014470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.014470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.887481 (E_RNA) where: Base-Base interactions energy: -322.643 where: short stacking energy: -124.109 Base-Backbone interact. energy: -0.902 local terms energy: -135.342592 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 3.873 (S_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: 189 Temperature: 0.900000 Total energy: -599.537294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709359 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.043 local terms energy: -162.536683 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -604.006662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191686 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.901109 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -597.145788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675250 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -164.410217 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -588.844019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.844019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207858 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.157 local terms energy: -155.680470 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.056 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -578.376503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123197 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.002 local terms energy: -151.918685 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -47.821 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: 189 Temperature: 1.150000 Total energy: -575.758313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.062019 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.000 local terms energy: -153.330956 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -566.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740580 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.014 local terms energy: -150.449471 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -492.287484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.297378 (E_RNA) where: Base-Base interactions energy: -355.715 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.283 local terms energy: -140.299204 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -481.361222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.514549 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -148.945 Base-Backbone interact. energy: 0.101 local terms energy: -135.016175 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 21.153 (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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -464.174403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.724534 (E_RNA) where: Base-Base interactions energy: -343.056 where: short stacking energy: -129.377 Base-Backbone interact. energy: 0.899 local terms energy: -125.567305 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -611.286228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.591524 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.001 local terms energy: -177.374174 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -601.990080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042774 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.381954 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -592.246985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591426 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.002 local terms energy: -162.492518 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -593.173869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412717 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.001 local terms energy: -165.772860 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -51.630 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: 190 Temperature: 1.100000 Total energy: -580.032276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226931 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.001 local terms energy: -153.575532 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.478 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -569.492270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777378 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.010 local terms energy: -156.052841 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -558.023409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.023409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.501197 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.540035 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.996 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -509.048235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.048235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307480 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -136.077 Base-Backbone interact. energy: -1.481 local terms energy: -137.415082 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -498.323361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.323361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604742 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.020 local terms energy: -130.741091 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 23.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -457.093769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.093769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.823939 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -124.740 Base-Backbone interact. energy: 1.556 local terms energy: -103.692022 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.560590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141847 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.292 local terms energy: -170.197448 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.222 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -594.884145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043458 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.000 local terms energy: -157.710268 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -595.300612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.418822 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.243 local terms energy: -152.038003 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -592.163049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718970 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.046 local terms energy: -152.260329 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -577.071425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808398 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.000 local terms energy: -157.164711 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -50.165 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -568.897806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.897806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324904 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.005 local terms energy: -142.216222 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -565.408734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485711 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.004 local terms energy: -150.504278 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.888 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -508.603043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.603043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984945 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.657 local terms energy: -142.832008 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 21.382 (S_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: 191 Temperature: 1.300000 Total energy: -499.729207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.729207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.310088 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -136.921 Base-Backbone interact. energy: 0.550 local terms energy: -124.883462 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -466.760159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.760159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230249 (E_RNA) where: Base-Base interactions energy: -358.580 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.144 local terms energy: -110.506234 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.129817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500300 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.172446 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -50.976 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -592.852631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159626 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.000 local terms energy: -162.554951 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -599.579264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661828 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.000 local terms energy: -159.156623 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -580.011109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165244 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.068 local terms energy: -148.416179 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -47.232 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -588.061678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086010 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -155.282672 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.916 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: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -566.468090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.468090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600948 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.010 local terms energy: -153.490398 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -569.570443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.570443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285536 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.001 local terms energy: -153.287521 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -51.159 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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -498.368807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.368807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318791 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.002 local terms energy: -135.149693 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 21.950 (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: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -476.242145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.242145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.334697 (E_RNA) where: Base-Base interactions energy: -356.161 where: short stacking energy: -133.041 Base-Backbone interact. energy: 3.439 local terms energy: -124.612621 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -481.359840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.359840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.145530 (E_RNA) where: Base-Base interactions energy: -361.140 where: short stacking energy: -133.925 Base-Backbone interact. energy: 3.312 local terms energy: -124.317237 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.806777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.806777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986231 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -167.389 Base-Backbone interact. energy: 0.645 local terms energy: -166.553778 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.072 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -596.787466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116985 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.015 local terms energy: -164.366008 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -578.218074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275885 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.002 local terms energy: -150.033364 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.460325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804197 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.002 local terms energy: -154.866099 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -575.314918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509391 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.001 local terms energy: -142.973605 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -567.743949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842907 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.020 local terms energy: -147.295463 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -568.068165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152170 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.006 local terms energy: -147.012788 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.996 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -485.651165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.651165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872170 (E_RNA) where: Base-Base interactions energy: -367.374 where: short stacking energy: -132.440 Base-Backbone interact. energy: 8.716 local terms energy: -128.214169 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -38.115 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -494.810380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.310474 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.001 local terms energy: -139.282841 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 23.500 (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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -481.752572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.752572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.273593 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.187 local terms energy: -117.770450 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 2.521 (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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -607.071897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.071897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.154361 (E_RNA) where: Base-Base interactions energy: -442.535 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.002 local terms energy: -164.617473 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -594.851569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988160 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.002 local terms energy: -157.776392 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.294 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.998730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285404 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.007 local terms energy: -158.697698 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.413 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -582.216526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670695 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.002 local terms energy: -156.602260 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -579.433990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841134 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.000 local terms energy: -149.604224 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -567.301094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572401 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.004 local terms energy: -152.779792 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.109 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -576.253948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645000 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.041 local terms energy: -161.891510 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.133 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -474.154925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.154925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.294911 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.603 local terms energy: -118.600812 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -504.518569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.518569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.914737 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -136.312 Base-Backbone interact. energy: 1.363 local terms energy: -137.624916 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -476.714596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.714596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945541 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.002 local terms energy: -126.896794 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 21.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.580327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750737 (E_RNA) where: Base-Base interactions energy: -453.562 where: short stacking energy: -177.461 Base-Backbone interact. energy: -0.001 local terms energy: -155.188381 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -601.234576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378891 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.001 local terms energy: -160.599476 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.776 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.099788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.099788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383099 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -157.813650 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.147 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: 195 Temperature: 1.050000 Total energy: -588.598900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806010 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.006 local terms energy: -161.300553 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -581.736435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206110 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.435 local terms energy: -165.560638 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.312 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -580.019376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484366 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.001 local terms energy: -159.301586 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.822 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: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -572.233192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.523483 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.004 local terms energy: -153.338973 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.480 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -539.306093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.094260 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -150.563 Base-Backbone interact. energy: 1.744 local terms energy: -139.690907 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -468.470371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.470371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.806945 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.011 local terms energy: -123.447374 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -477.334823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491165 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.002 local terms energy: -137.763619 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -603.514808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742074 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.001 local terms energy: -161.010491 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -604.848965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.848965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950476 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.003 local terms energy: -165.470915 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.803385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077913 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.289 local terms energy: -156.786254 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -591.714624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847324 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.000 local terms energy: -163.562712 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.109 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: 196 Temperature: 1.100000 Total energy: -586.317278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625694 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.004 local terms energy: -156.616827 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -577.328770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600636 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.002 local terms energy: -153.816018 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.049 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -573.924492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718484 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.006 local terms energy: -161.926096 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -545.174194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759879 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -151.636 Base-Backbone interact. energy: 1.418 local terms energy: -142.423043 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -42.736 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -465.964464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.964464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.338824 (E_RNA) where: Base-Base interactions energy: -356.509 where: short stacking energy: -127.974 Base-Backbone interact. energy: 0.259 local terms energy: -113.088788 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -485.655398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.655398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.724803 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.002 local terms energy: -140.364762 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 22.069 (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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -601.881058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123435 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.004 local terms energy: -156.724962 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.942 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: 197 Temperature: 0.950000 Total energy: -597.403067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498806 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.003 local terms energy: -160.114698 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -593.635768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753285 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -159.199317 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.174 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: 197 Temperature: 1.050000 Total energy: -583.244050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467152 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -152.284959 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -572.300707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380968 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.004 local terms energy: -160.314279 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -575.216008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.216008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.312367 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.290 local terms energy: -146.756700 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -49.495 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -572.004225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339088 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.001 local terms energy: -151.548718 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -460.582867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.582867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.570434 (E_RNA) where: Base-Base interactions energy: -329.906 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.156 local terms energy: -133.508436 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -511.353584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.353584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.213690 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.314 local terms energy: -124.757826 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -492.992015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.992015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872821 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.001 local terms energy: -134.102616 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 22.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -615.482860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.482860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.636650 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.001 local terms energy: -172.383152 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.154 (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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -597.390702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561379 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.001 local terms energy: -163.351492 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -599.094456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.239965 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.000 local terms energy: -162.234112 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -588.059739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293072 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.001 local terms energy: -158.170270 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.907 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.237879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406595 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.013 local terms energy: -156.146245 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.154 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -576.421115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813094 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.001 local terms energy: -157.515333 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.980 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -481.670556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.670556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.440570 (E_RNA) where: Base-Base interactions energy: -354.214 where: short stacking energy: -126.637 Base-Backbone interact. energy: -0.143 local terms energy: -130.231543 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -551.182003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.182003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827214 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.136016 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -517.083032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.490651 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.025 local terms energy: -125.114468 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -43.503 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -469.409296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.409296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.317968 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -141.770 Base-Backbone interact. energy: 1.275 local terms energy: -118.840667 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 21.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -607.060411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.060411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359071 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.003 local terms energy: -169.241976 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.299 (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: 199 Temperature: 0.950000 Total energy: -597.975240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268903 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.126 local terms energy: -167.234261 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -584.568978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743583 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.004 local terms energy: -153.479537 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.309 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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.168493 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.001 local terms energy: -157.106973 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.718 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -577.207117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622708 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.000 local terms energy: -146.084223 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -570.298612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203425 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.013 local terms energy: -159.685151 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.528 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -504.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.231174 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -138.343 Base-Backbone interact. energy: 0.098 local terms energy: -136.694447 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -546.720797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.954388 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -152.725 Base-Backbone interact. energy: 0.361 local terms energy: -143.286058 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.748 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -524.070829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260781 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.007 local terms energy: -138.951292 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -463.698958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.698958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395071 (E_RNA) where: Base-Base interactions energy: -352.366 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.092 local terms energy: -133.937539 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 22.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.144625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.206553 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.288 local terms energy: -166.128435 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.772 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -606.749767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018303 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.123 local terms energy: -168.174758 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -580.403852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693856 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.002 local terms energy: -150.758774 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.944 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -591.635000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.895507 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.241 local terms energy: -151.301525 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -573.455926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743948 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.000 local terms energy: -145.959073 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -568.238589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842756 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.327 local terms energy: -154.736303 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.762 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -552.182759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434356 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.284 local terms energy: -137.326303 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -47.781 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -482.404858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.404858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.700117 (E_RNA) where: Base-Base interactions energy: -350.648 where: short stacking energy: -134.640 Base-Backbone interact. energy: 2.763 local terms energy: -137.815525 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -522.217481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.177047 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.008 local terms energy: -141.842420 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -467.271619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.271619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312439 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.002 local terms energy: -131.660294 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 26.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.307166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.460552 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.000 local terms energy: -167.683209 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -600.478545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902186 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.044 local terms energy: -169.675500 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -585.359645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792682 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.008 local terms energy: -155.571779 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.196 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: 201 Temperature: 1.050000 Total energy: -581.863908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306305 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.214 local terms energy: -153.005073 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.548 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: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.245962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420397 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.003 local terms energy: -157.440326 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -577.877841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040607 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.002 local terms energy: -154.457315 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.858 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -560.749069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.749069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410250 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -165.097 Base-Backbone interact. energy: 1.337 local terms energy: -142.541436 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -508.679565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.679565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235518 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -138.116 Base-Backbone interact. energy: 2.022 local terms energy: -127.067927 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -472.698547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.698547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.408481 (E_RNA) where: Base-Base interactions energy: -362.442 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.222 local terms energy: -112.744148 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -485.671783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.671783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467093 (E_RNA) where: Base-Base interactions energy: -370.752 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.017 local terms energy: -136.697824 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 21.795 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -610.257169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495498 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.000 local terms energy: -171.931770 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -53.020 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -607.087849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.284436 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -170.545 Base-Backbone interact. energy: 0.907 local terms energy: -167.196201 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.441729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633953 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.001 local terms energy: -150.256053 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.424 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.667148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776931 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.084 local terms energy: -158.447704 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -588.923793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.104187 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.008 local terms energy: -156.221635 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -581.350098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485041 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -152.641310 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.003 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -569.767759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.565797 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.165 local terms energy: -153.999108 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -521.900470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442148 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -135.201 Base-Backbone interact. energy: 1.369 local terms energy: -142.226586 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.462 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -495.362054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.362054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.636448 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.012 local terms energy: -129.375586 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 22.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -478.810676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.810676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945036 (E_RNA) where: Base-Base interactions energy: -353.469 where: short stacking energy: -131.523 Base-Backbone interact. energy: 0.973 local terms energy: -128.448524 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.059840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.059840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252035 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.006 local terms energy: -172.510908 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -51.730 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -609.026519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.026519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073458 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.000 local terms energy: -162.610245 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -602.248688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332486 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -166.367 Base-Backbone interact. energy: 1.140 local terms energy: -163.923106 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -51.227 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: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.025214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.221768 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.122 local terms energy: -156.024119 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.003893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243007 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.001 local terms energy: -147.202213 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.365696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438156 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.122 local terms energy: -154.935790 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -562.594411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058993 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.002 local terms energy: -148.528104 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -45.176 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -520.578221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.440437 (E_RNA) where: Base-Base interactions energy: -388.973 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.307 local terms energy: -132.164375 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -485.537553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.537553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.240038 (E_RNA) where: Base-Base interactions energy: -366.320 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.009 local terms energy: -142.910925 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 23.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -469.757932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.757932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.108373 (E_RNA) where: Base-Base interactions energy: -349.428 where: short stacking energy: -134.947 Base-Backbone interact. energy: 0.240 local terms energy: -122.920264 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -607.974972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036252 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.587 local terms energy: -165.745547 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.693 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.121787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.121787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201371 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.000 local terms energy: -168.290321 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.409459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715049 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.179 local terms energy: -161.909930 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.495 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.202755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.374712 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.007 local terms energy: -156.460942 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.400 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -578.052857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.052857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260764 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.000 local terms energy: -153.029444 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.319 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: 204 Temperature: 1.150000 Total energy: -568.250431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418357 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.002 local terms energy: -147.171973 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.711 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -532.690221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.690221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.052460 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -149.592 Base-Backbone interact. energy: 1.379 local terms energy: -131.000677 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -554.831984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115383 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.001 local terms energy: -143.276639 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -486.267498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.267498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702930 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.008 local terms energy: -128.232215 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 23.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -449.399068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.399068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.296875 (E_RNA) where: Base-Base interactions energy: -338.657 where: short stacking energy: -131.575 Base-Backbone interact. energy: -0.297 local terms energy: -116.343395 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -608.844325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918852 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.001 local terms energy: -170.868377 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -51.248 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -595.829389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322966 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -165.785408 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.159 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -590.945824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173296 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.000 local terms energy: -153.070080 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -593.527408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.527408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852468 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -160.003416 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -589.149305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482559 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.005 local terms energy: -149.249846 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.814 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.078722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.078722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377040 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.212 local terms energy: -149.970747 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -537.047338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.047338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.601132 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.104 local terms energy: -140.481740 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -550.318501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242780 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.003 local terms energy: -148.197545 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -478.146732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.146732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042539 (E_RNA) where: Base-Base interactions energy: -374.172 where: short stacking energy: -139.302 Base-Backbone interact. energy: 1.214 local terms energy: -131.085169 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 25.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -455.682599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.682599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.099023 (E_RNA) where: Base-Base interactions energy: -333.376 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.410 local terms energy: -126.312893 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.646159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756546 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.005 local terms energy: -167.514684 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -594.722414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951476 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.184 local terms energy: -161.118817 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -603.959027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061547 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.001 local terms energy: -166.117071 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.334459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620216 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.307 local terms energy: -154.686719 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -580.074079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336074 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.002 local terms energy: -151.105943 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.100 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -578.871195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085685 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.009 local terms energy: -151.986168 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.214 (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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -552.612176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865002 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.019 local terms energy: -140.601062 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -547.599055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901842 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.009 local terms energy: -123.008743 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -483.735220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.735220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.424858 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -129.332 Base-Backbone interact. energy: -0.430 local terms energy: -131.870315 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -457.548667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.548667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.876762 (E_RNA) where: Base-Base interactions energy: -346.657 where: short stacking energy: -121.383 Base-Backbone interact. energy: -0.031 local terms energy: -133.189171 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 22.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -600.443266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.629765 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.004 local terms energy: -165.147960 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -609.691026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761728 (E_RNA) where: Base-Base interactions energy: -445.945 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.002 local terms energy: -164.167701 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -593.443624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544145 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.006 local terms energy: -158.956395 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -586.402051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840062 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.551 local terms energy: -160.418531 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -589.794054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947288 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.003 local terms energy: -163.427375 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.224 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -582.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528590 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.009 local terms energy: -165.100689 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -550.604255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000038 (E_RNA) where: Base-Base interactions energy: -403.844 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.026 local terms energy: -147.129985 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -45.126 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -542.877796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.877796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376851 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.222 local terms energy: -143.066668 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -512.955144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.403215 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.219 local terms energy: -134.873930 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -480.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237156 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.180 local terms energy: -131.676244 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 26.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -607.362949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.362949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548556 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.041 local terms energy: -166.472196 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -607.577561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.577561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829913 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.000 local terms energy: -169.491018 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -583.489907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583908 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.002 local terms energy: -147.171811 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -582.171582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355926 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.004 local terms energy: -150.674019 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.135 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: 208 Temperature: 1.100000 Total energy: -581.734508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935793 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.008 local terms energy: -158.184473 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.972 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -574.128004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417276 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.002 local terms energy: -149.825630 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.134 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: 208 Temperature: 1.200000 Total energy: -546.056166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.056166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431544 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -148.877 Base-Backbone interact. energy: 2.281 local terms energy: -139.119472 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -44.374 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -530.460877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.460877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677256 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.005 local terms energy: -143.305808 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -40.101 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -514.973442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.271671 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.297 local terms energy: -129.515969 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -43.310 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -481.683065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.683065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.966918 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.039 local terms energy: -132.831415 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 18.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -615.143793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.143793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.209646 (E_RNA) where: Base-Base interactions energy: -453.889 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.002 local terms energy: -164.310485 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -602.130860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.130860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342920 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.004 local terms energy: -165.967727 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -602.873367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.873367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184146 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.002 local terms energy: -163.771682 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -593.109651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833827 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -162.100646 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.704 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -578.463545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.463545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519393 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.315 local terms energy: -160.963236 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.310 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -564.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.214757 (E_RNA) where: Base-Base interactions energy: -416.616 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.001 local terms energy: -148.598297 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -565.223227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.223227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519367 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.001 local terms energy: -145.415104 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.209 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -514.834050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.368838 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -142.484 Base-Backbone interact. energy: -1.110 local terms energy: -134.218897 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.535 (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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -508.830592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.830592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.501697 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.027 local terms energy: -131.272184 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -495.926163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.151224 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -145.133 Base-Backbone interact. energy: 0.183 local terms energy: -126.958404 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 18.225 (S_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: 210 Temperature: 0.900000 Total energy: -606.878863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.878863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074020 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.212 local terms energy: -167.101657 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -602.077446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.077446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.313283 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.004 local terms energy: -166.459455 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.634 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -602.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366193 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.002 local terms energy: -161.882675 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -586.211023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481000 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.020 local terms energy: -160.877520 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -51.738 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -568.278540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.278540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569539 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.002 local terms energy: -151.488501 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.952 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -573.289103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341927 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.001 local terms energy: -152.102191 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -568.577432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842397 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.013 local terms energy: -157.931699 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -513.322353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.322353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565758 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -145.169 Base-Backbone interact. energy: -0.391 local terms energy: -110.482468 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -498.929593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.929593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.006940 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.178 local terms energy: -129.248910 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 20.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -514.155427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287861 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -140.586 Base-Backbone interact. energy: 1.025 local terms energy: -130.529626 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -607.727633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799718 (E_RNA) where: Base-Base interactions energy: -444.639 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.000 local terms energy: -163.160339 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -609.618282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.824142 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -168.634162 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -51.696 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -595.677282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905843 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.000 local terms energy: -168.898066 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -589.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231264 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.032 local terms energy: -156.776820 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.080 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -576.624120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.624120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.720320 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.001 local terms energy: -141.288001 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -575.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764121 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.002 local terms energy: -150.745086 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.458 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -563.739895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306998 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.163 local terms energy: -151.484694 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -483.234271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.234271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.084539 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.162 local terms energy: -131.464120 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 15.850 (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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -480.405641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.405641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.127040 (E_RNA) where: Base-Base interactions energy: -363.653 where: short stacking energy: -136.346 Base-Backbone interact. energy: 1.268 local terms energy: -124.741616 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -529.355725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.355725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.074948 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -147.724 Base-Backbone interact. energy: 0.262 local terms energy: -141.398196 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -45.443 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -603.861954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.047157 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.124 local terms energy: -160.316635 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.331 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -603.464886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476626 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.006 local terms energy: -163.092165 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -594.137347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.361392 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.168 local terms energy: -165.435827 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -603.286909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.437367 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -171.246720 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -583.648410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856266 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.005 local terms energy: -148.950316 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -51.496 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -581.649403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.874763 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.004 local terms energy: -149.755943 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.056 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: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -572.151821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.151821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301705 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.000 local terms energy: -149.015996 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -493.583485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.015162 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.532 local terms energy: -130.254670 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 15.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -542.174355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.639873 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.045 local terms energy: -138.121956 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -469.464510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.464510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.119956 (E_RNA) where: Base-Base interactions energy: -353.689 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.260 local terms energy: -123.170919 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 7.655 (S_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: 213 Temperature: 0.900000 Total energy: -603.908098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154366 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.002 local terms energy: -169.424864 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.540 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -592.923332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.923332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207153 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.828 local terms energy: -162.338735 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -601.998085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.998085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230313 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.001 local terms energy: -162.837162 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.342 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -582.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007597 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -161.281 Base-Backbone interact. energy: 0.027 local terms energy: -166.827851 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -586.524009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884827 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.002 local terms energy: -165.063071 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -567.926133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198294 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.002 local terms energy: -151.796826 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.714 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -578.247055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520009 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.002 local terms energy: -158.795531 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.694 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -548.759163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.114646 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.002 local terms energy: -147.471893 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.495 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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -497.897503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.897503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.904250 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -136.931 Base-Backbone interact. energy: -1.272 local terms energy: -138.844451 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -499.027195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.027195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454910 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.558 local terms energy: -131.414752 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -593.404726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.404726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.611926 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.057 local terms energy: -159.122795 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -596.968358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057307 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.014 local terms energy: -165.938851 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -586.288084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.288084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454066 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.025 local terms energy: -156.559729 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -587.273834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478638 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.575 local terms energy: -152.375509 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -578.709326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863833 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.002 local terms energy: -148.751396 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -575.506676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.506676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767622 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.001 local terms energy: -151.356534 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -48.977 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -562.781142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868636 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.289 local terms energy: -138.715532 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -51.021 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -561.734909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.734909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034454 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.042 local terms energy: -149.454139 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -491.292316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249324 (E_RNA) where: Base-Base interactions energy: -368.271 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.562 local terms energy: -129.416354 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -40.186 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -473.817311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.955369 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.062 local terms energy: -121.743361 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 23.138 (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: 215 Temperature: 0.900000 Total energy: -602.542730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651381 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.144 local terms energy: -160.310536 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.510028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611399 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.001 local terms energy: -155.989873 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.075 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: 215 Temperature: 1.000000 Total energy: -582.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173789 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.048 local terms energy: -165.023737 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -569.170327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455985 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.007 local terms energy: -148.769806 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -587.205260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214943 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.001 local terms energy: -149.657590 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -575.359415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631247 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.003 local terms energy: -159.231465 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -563.363484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617149 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.000 local terms energy: -150.032504 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -49.864 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -570.692232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242936 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.003 local terms energy: -148.510768 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -519.523142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.523142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796247 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.357 local terms energy: -128.368504 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -490.361191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467745 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.037 local terms energy: -139.705628 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 20.107 (S_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: 216 Temperature: 0.900000 Total energy: -600.103049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262805 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.544098 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.766 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -596.170906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238312 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.012 local terms energy: -164.600750 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.668181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828142 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.000 local terms energy: -163.482767 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -573.239841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.239841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556474 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.005 local terms energy: -157.922441 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -583.951205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.951205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199240 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.013 local terms energy: -156.088195 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -573.443481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958627 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -147.285034 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -567.637690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768752 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.291 local terms energy: -141.675213 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -47.855 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -561.027429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.233506 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.003 local terms energy: -151.783816 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.437 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -490.033250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.531499 (E_RNA) where: Base-Base interactions energy: -384.589 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.053 local terms energy: -126.108570 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 20.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -521.137624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.562403 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.226 local terms energy: -130.359328 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -42.823 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -607.754788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863599 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.000 local terms energy: -170.636677 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -596.532742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724665 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.006 local terms energy: -156.533066 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.180 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.921937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.331688 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.003 local terms energy: -167.645885 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -579.076009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589788 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.001 local terms energy: -158.177427 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -46.656 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -590.491762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612591 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.002 local terms energy: -160.330034 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -564.358638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660764 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -152.797 Base-Backbone interact. energy: 0.232 local terms energy: -156.982364 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.528 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -567.223852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434234 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.008 local terms energy: -147.203290 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -566.342292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.342292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242113 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.002 local terms energy: -145.774851 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -490.377065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.377065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.650241 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.042 local terms energy: -134.937450 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 22.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -513.906493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.906493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.110570 (E_RNA) where: Base-Base interactions energy: -393.288 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.759 local terms energy: -120.229857 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -601.015592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.015592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.310821 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.082 local terms energy: -156.543222 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -596.988579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643678 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.005 local terms energy: -168.856131 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -590.443561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575939 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.157 local terms energy: -153.043992 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.822176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989855 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.002 local terms energy: -158.537926 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -579.153548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.153548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398364 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.007 local terms energy: -148.813901 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -563.506864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.506864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728697 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.005 local terms energy: -146.996838 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.891 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -566.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707437 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.173 local terms energy: -152.641477 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.422 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -560.473471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986767 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.002 local terms energy: -147.504723 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.920 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -493.830031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.830031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636785 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.744 local terms energy: -117.230949 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -36.743 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -482.412349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.147423 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -148.514 Base-Backbone interact. energy: 0.751 local terms energy: -132.604780 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 22.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -616.603428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.603428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.838386 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.000 local terms energy: -175.290043 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.971384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253060 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.002 local terms energy: -162.658294 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.205 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: 219 Temperature: 1.000000 Total energy: -588.267402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654121 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.127 local terms energy: -163.033374 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -51.529 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -587.073060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201928 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.003 local terms energy: -155.010557 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -572.589974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951776 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.002 local terms energy: -147.383149 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.591 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: 219 Temperature: 1.150000 Total energy: -573.109303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.109303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362233 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.033 local terms energy: -147.102937 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -560.080504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354350 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.002 local terms energy: -133.133979 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -558.371021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667713 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.003 local terms energy: -139.275110 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -501.844589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.073678 (E_RNA) where: Base-Base interactions energy: -381.476 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.973 local terms energy: -120.783276 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -473.047337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.047337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.799826 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -141.631 Base-Backbone interact. energy: 0.422 local terms energy: -121.633074 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 22.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -611.009071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107267 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.000 local terms energy: -172.925919 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.688829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.688829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825865 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.037 local terms energy: -167.452606 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -590.167942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417929 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.001 local terms energy: -153.581661 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -584.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145602 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.123 local terms energy: -153.673166 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -596.195618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455920 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -164.333527 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -581.810703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419069 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.041 local terms energy: -159.808302 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -570.928864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.344822 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.000 local terms energy: -147.689786 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.408 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -562.695270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881027 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.015 local terms energy: -143.348862 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -487.029116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617515 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -139.290 Base-Backbone interact. energy: 0.418 local terms energy: -145.109133 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 24.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -536.124865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.124865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.332876 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -145.859 Base-Backbone interact. energy: -0.725 local terms energy: -136.880288 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -43.725 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -605.213439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659279 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.001 local terms energy: -166.292596 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.292 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: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -608.619937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692286 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.042 local terms energy: -169.930754 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.925679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050889 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.273166 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -589.487392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653048 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.000 local terms energy: -159.678850 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -586.694876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.786992 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.000 local terms energy: -162.179178 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -574.161268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281056 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.631 local terms energy: -141.581055 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -564.118191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.118191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944677 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.176 local terms energy: -148.578601 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.522 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -568.495542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926692 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.001 local terms energy: -139.355563 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -487.860608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.595414 (E_RNA) where: Base-Base interactions energy: -367.538 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.002 local terms energy: -142.056051 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 21.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -517.909543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.909543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.660677 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -143.909 Base-Backbone interact. energy: -1.075 local terms energy: -140.564741 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -601.055108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152006 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.158 local terms energy: -162.470296 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.424 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.201722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.201722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306963 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.004 local terms energy: -166.156949 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -594.680355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008756 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.003 local terms energy: -157.557562 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -586.046161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091748 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.005 local terms energy: -151.424991 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -580.721159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.972347 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.009 local terms energy: -150.340296 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -568.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189880 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.000 local terms energy: -160.348547 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -569.102735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559725 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.002 local terms energy: -154.413015 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -550.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869904 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.381 local terms energy: -147.958620 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.658 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -522.018336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.018336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369410 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.155 local terms energy: -136.560532 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -462.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.421718 (E_RNA) where: Base-Base interactions energy: -370.925 where: short stacking energy: -144.863 Base-Backbone interact. energy: 1.618 local terms energy: -118.114247 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 25.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.064237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.297884 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -166.483980 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.172 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -594.096974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402823 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.005 local terms energy: -163.507398 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -598.139283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273590 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.005 local terms energy: -166.388065 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.677 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -590.309761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562811 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -166.502 Base-Backbone interact. energy: 3.791 local terms energy: -163.337157 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -49.702 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: 223 Temperature: 1.100000 Total energy: -572.557935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253330 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -163.324 Base-Backbone interact. energy: 0.177 local terms energy: -149.346987 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -578.352561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601611 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.005 local terms energy: -164.217302 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -561.856171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327540 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.002 local terms energy: -140.642495 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -560.073428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.073428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432470 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.290 local terms energy: -148.225503 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.203 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -533.989302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400930 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -143.581 Base-Backbone interact. energy: -0.277 local terms energy: -142.119423 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -44.339 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -473.580920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162359 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -140.351 Base-Backbone interact. energy: 0.112 local terms energy: -120.960768 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 20.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -605.030554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.030554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.193148 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.001 local terms energy: -161.198999 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -48.791 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -595.322881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485789 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.826301 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.969 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: 224 Temperature: 1.000000 Total energy: -591.437105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596848 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.007 local terms energy: -156.256772 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -582.787505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884658 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.001 local terms energy: -148.049872 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -595.795776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976351 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.006 local terms energy: -159.313785 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.329 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -570.698570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901334 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.001 local terms energy: -155.664744 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -560.230583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.283660 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.001 local terms energy: -144.066065 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -47.191 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -563.985957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209319 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.012 local terms energy: -144.969831 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.230 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -521.770788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.283994 (E_RNA) where: Base-Base interactions energy: -395.461 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.239 local terms energy: -128.274387 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -477.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.991285 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.626 local terms energy: -130.992799 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 22.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.477434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.477434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655530 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.002 local terms energy: -164.182468 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -51.211 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -603.376295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646156 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.003 local terms energy: -161.186144 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -597.697292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843449 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.012 local terms energy: -158.068727 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.213 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -586.791101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923003 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.034 local terms energy: -163.572217 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.306 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -582.744585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036202 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.002 local terms energy: -153.596839 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -577.683248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289073 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.383079 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.775 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -572.145845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456859 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.001 local terms energy: -161.237458 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -564.056282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614962 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.002 local terms energy: -150.472676 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -47.698 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -527.118453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.118453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492797 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.393 local terms energy: -134.769140 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -458.960531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.014226 (E_RNA) where: Base-Base interactions energy: -359.183 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.190 local terms energy: -130.903771 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 29.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -597.872467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049852 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.001 local terms energy: -159.026192 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -593.713127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911558 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.003 local terms energy: -161.059928 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.693984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.693984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.998003 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.009 local terms energy: -155.616605 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -583.448879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.448879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676762 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.003 local terms energy: -157.272168 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.787 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -575.370776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482829 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.005 local terms energy: -150.414243 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -576.636671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883903 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.014 local terms energy: -149.508559 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.160 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -573.527639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743686 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -164.479 Base-Backbone interact. energy: 0.503 local terms energy: -141.404253 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -50.131 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -558.248229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543973 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.002 local terms energy: -146.919250 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.237 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -550.577524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443146 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.163 local terms energy: -145.110844 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -453.392617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.392617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.946576 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.016 local terms energy: -133.161195 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 21.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -605.689142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.812673 (E_RNA) where: Base-Base interactions energy: -446.312 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.000 local terms energy: -159.635311 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -598.219212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453874 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.019 local terms energy: -164.200988 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -590.576252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.576252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947392 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.007 local terms energy: -165.779558 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.605 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -577.056829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584960 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.001 local terms energy: -156.101724 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -594.198495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498919 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.021 local terms energy: -164.733621 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.288 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -569.409217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665501 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.003 local terms energy: -155.146947 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.422971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.422971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067308 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.001 local terms energy: -151.647825 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -549.728196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860508 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.240 local terms energy: -137.559670 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -46.953 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -554.599966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.599966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045698 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.813 local terms energy: -145.075830 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -430.628180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.628180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.830310 (E_RNA) where: Base-Base interactions energy: -339.787 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.472 local terms energy: -111.571391 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 21.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.788798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.788798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233753 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.042 local terms energy: -161.093475 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -601.390962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581447 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.000 local terms energy: -165.818651 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -587.188346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462660 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.013 local terms energy: -158.017190 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -591.766952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926817 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.002 local terms energy: -162.425793 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.031086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176454 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.005 local terms energy: -158.656476 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -581.865094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.865094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067194 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.019 local terms energy: -157.082700 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -52.108 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -564.377664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483478 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.125 local terms energy: -141.885596 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.973 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -552.953453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.181875 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.002 local terms energy: -137.715577 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -44.606 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -533.389161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670890 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -154.099 Base-Backbone interact. energy: 0.158 local terms energy: -126.453274 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -42.413 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -448.018772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.091691 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -123.855 Base-Backbone interact. energy: -0.133 local terms energy: -125.219998 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 21.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -606.995572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.310925 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.008 local terms energy: -165.367087 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.495 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -594.927285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.022146 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.280 local terms energy: -164.386855 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -598.595867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821991 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.083 local terms energy: -164.052768 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.984 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -584.841656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277378 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -166.151 Base-Backbone interact. energy: 1.633 local terms energy: -152.601938 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -51.471 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: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -585.270957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.486618 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.000 local terms energy: -149.799733 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -574.838956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191295 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.007 local terms energy: -162.828608 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -555.899944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.899944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408144 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.150 local terms energy: -140.501701 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -561.366102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682287 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.001 local terms energy: -148.649788 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -525.022627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.022627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.656694 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.109 local terms energy: -134.390904 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -44.876 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: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -454.225722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.225722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.027565 (E_RNA) where: Base-Base interactions energy: -360.339 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.078 local terms energy: -117.827323 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 23.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.413456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.413456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.478094 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.295 local terms energy: -168.873303 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -52.567 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -600.756078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011189 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.006 local terms energy: -156.534267 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -48.108 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.380236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.380236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509606 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.001 local terms energy: -160.879580 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.344 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -591.111820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534917 (E_RNA) where: Base-Base interactions energy: -434.402 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.001 local terms energy: -157.131918 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -580.665983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672022 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.006 local terms energy: -155.110183 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -570.994391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390561 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.007 local terms energy: -142.483956 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.228 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -568.410756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.410756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739316 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.005 local terms energy: -150.742691 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.482 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -558.569239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624293 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.003 local terms energy: -137.156804 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.499 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -523.664117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.664117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.062998 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.152 local terms energy: -133.624687 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -44.293 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -439.614344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.614344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.986141 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -132.548 Base-Backbone interact. energy: 0.072 local terms energy: -131.979402 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 24.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.836521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.131845 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.002 local terms energy: -167.282163 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.674298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.028223 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.440 local terms energy: -164.415556 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -589.872318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975539 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.001 local terms energy: -154.832612 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -595.327932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379771 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.005 local terms energy: -170.921197 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.283 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: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -566.427727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.427727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049535 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.007 local terms energy: -148.191239 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -574.657567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.901089 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.123 local terms energy: -152.720536 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -566.218454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498800 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.002 local terms energy: -141.543079 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.195 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -549.647704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.647704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.379979 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.003 local terms energy: -143.397958 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -502.481616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.481616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.864022 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.348 local terms energy: -117.823835 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -427.754319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.754319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.140758 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.139 local terms energy: -119.510836 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 23.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.199264 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.004 local terms energy: -168.895180 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.524 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.211069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.211069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.370134 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.002 local terms energy: -161.652614 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -593.058055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174292 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.011 local terms energy: -158.777747 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -582.398178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700571 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -151.984533 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -578.563690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.563690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658009 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.002 local terms energy: -147.772280 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -559.537990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672532 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.001 local terms energy: -142.889121 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -47.922 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -567.627034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149688 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.012 local terms energy: -143.586025 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -45.050 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: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -555.789442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287394 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.199 local terms energy: -149.311549 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.581 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -515.195925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.195925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573577 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.315 local terms energy: -139.566001 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -428.905765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.905765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.634965 (E_RNA) where: Base-Base interactions energy: -333.979 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.354 local terms energy: -116.505320 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 21.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -609.507539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.849420 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.003 local terms energy: -170.318645 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.714 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -598.886824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971779 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.044 local terms energy: -172.184419 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.776 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -591.413620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011207 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.001 local terms energy: -158.885172 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -592.438217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496881 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.001 local terms energy: -152.858972 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.826286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076402 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.010 local terms energy: -153.465320 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.036 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -554.506916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192949 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.001 local terms energy: -143.041514 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -45.664 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -560.357155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.811300 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.001 local terms energy: -142.870691 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -542.633646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994287 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.170 local terms energy: -142.925758 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -532.886650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.886650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859863 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.361 local terms energy: -133.608747 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -444.641765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.970120 (E_RNA) where: Base-Base interactions energy: -336.108 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.033 local terms energy: -127.829317 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 19.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -600.336701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515241 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.008 local terms energy: -162.695868 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.014 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -601.492350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751110 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -165.009058 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.907 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.883288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139990 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.666346 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.173 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -582.489871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.792408 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.279 local terms energy: -167.333941 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -49.947 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -571.788121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123574 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.042 local terms energy: -145.787134 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -573.569990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600878 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.001 local terms energy: -153.611930 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.198 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -563.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791018 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.126 local terms energy: -146.166308 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -553.473705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072458 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.011 local terms energy: -140.192046 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -49.178 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -522.434657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.434657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.514510 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.591 local terms energy: -117.984443 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -42.761 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -444.398739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.398739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.233383 (E_RNA) where: Base-Base interactions energy: -342.801 where: short stacking energy: -130.287 Base-Backbone interact. energy: 0.011 local terms energy: -129.443873 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 27.835 (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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.245563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911045 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.003 local terms energy: -168.715515 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -603.544613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.625632 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.001 local terms energy: -168.313549 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -595.848589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922613 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.002 local terms energy: -156.620520 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.451 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -574.820681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214745 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.001 local terms energy: -149.102076 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.958232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.958232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029773 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.002 local terms energy: -157.066123 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -570.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052251 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.079 local terms energy: -151.920134 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -568.639296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790036 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.046 local terms energy: -142.110781 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -46.245 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -552.646086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.646086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159051 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.004 local terms energy: -142.411664 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.184 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -543.473183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.848177 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.312 local terms energy: -131.239428 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -45.743 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: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -444.612055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.612055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.153067 (E_RNA) where: Base-Base interactions energy: -335.073 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.113 local terms energy: -130.967533 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 21.541 (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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.972295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269160 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.239 local terms energy: -166.790352 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -596.386899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538598 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.174 local terms energy: -166.675256 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.306177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675782 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.001 local terms energy: -158.778881 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.672 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -579.980813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263928 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -161.862 Base-Backbone interact. energy: 0.879 local terms energy: -157.176737 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.061 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -577.172888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.433659 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.122 local terms energy: -143.240802 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -572.159183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.159183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265541 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.002 local terms energy: -160.067365 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -559.395237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354041 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -158.464 Base-Backbone interact. energy: 1.444 local terms energy: -154.632746 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -549.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404157 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.006 local terms energy: -134.578128 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -50.749 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -519.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372466 (E_RNA) where: Base-Base interactions energy: -393.887 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.433 local terms energy: -126.052652 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -441.151493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.151493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.929422 (E_RNA) where: Base-Base interactions energy: -352.423 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.044 local terms energy: -110.462325 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 21.778 (S_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: 237 Temperature: 0.900000 Total energy: -601.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330927 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.004 local terms energy: -171.136734 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.643 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.967599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464913 (E_RNA) where: Base-Base interactions energy: -442.330 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.041 local terms energy: -158.093222 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -591.669020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299402 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -158.023142 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.647499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123591 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -164.790 Base-Backbone interact. energy: 0.918 local terms energy: -158.465152 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.726 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: 237 Temperature: 1.100000 Total energy: -580.675406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885902 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.467 local terms energy: -156.970430 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -565.323775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.323775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638329 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.008 local terms energy: -146.548990 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -564.817684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010771 (E_RNA) where: Base-Base interactions energy: -409.931 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.007 local terms energy: -157.088618 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -548.686969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314095 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.010 local terms energy: -142.196081 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -45.711 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -557.535083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.645288 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.001 local terms energy: -149.559540 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -440.672810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.672810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.618262 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -137.796 Base-Backbone interact. energy: 0.366 local terms energy: -118.150357 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 23.945 (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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.271296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.271296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415749 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.167 local terms energy: -168.150662 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -590.831119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106841 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.002 local terms energy: -157.100788 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.029555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095988 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.002 local terms energy: -163.521808 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -50.796 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -598.433767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578142 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.197 local terms energy: -157.464852 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.190 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.548605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679891 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.000 local terms energy: -149.684054 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -50.004 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -565.454101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.454101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233744 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.001 local terms energy: -143.345111 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.674 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -562.563679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.563679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.752295 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.077 local terms energy: -142.684332 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -556.692149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806896 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.004 local terms energy: -140.374269 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.199 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -544.412013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644716 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.001 local terms energy: -137.333107 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -447.560641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.560641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.945967 (E_RNA) where: Base-Base interactions energy: -335.657 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.075 local terms energy: -134.101979 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 21.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -602.391979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760142 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.001 local terms energy: -165.163597 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -597.058214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336372 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.041 local terms energy: -162.190221 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.989 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -588.552953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.645169 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.009 local terms energy: -161.364576 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.846 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -592.526673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752081 (E_RNA) where: Base-Base interactions energy: -430.721 where: short stacking energy: -163.677 Base-Backbone interact. energy: 1.169 local terms energy: -163.200627 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -580.423971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.423971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864826 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.083 local terms energy: -147.495015 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -573.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860380 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.286 local terms energy: -164.728427 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -558.894307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966897 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.001 local terms energy: -143.341436 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.472 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -545.519888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.964735 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.023 local terms energy: -142.740324 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -46.658 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -553.792110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.993410 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.002 local terms energy: -147.187685 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -456.512056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.512056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.775870 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.715 local terms energy: -133.089913 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 21.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -609.236288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.236288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299162 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.131 local terms energy: -169.141007 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -598.124244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302335 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.002 local terms energy: -168.079263 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.879 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.914924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115158 (E_RNA) where: Base-Base interactions energy: -437.607 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.000 local terms energy: -158.507885 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.360 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -587.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706609 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.865167 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -52.398 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: 240 Temperature: 1.100000 Total energy: -582.980671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.980671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252862 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.013 local terms energy: -149.508641 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -574.613581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974296 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.008 local terms energy: -150.668656 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.436 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -561.676703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238027 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.001 local terms energy: -140.414693 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -563.068810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607318 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.723 local terms energy: -146.826351 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -549.993017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446843 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.112 local terms energy: -150.719903 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.882 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -452.053975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.341877 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -133.907 Base-Backbone interact. energy: 2.164 local terms energy: -129.446141 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 23.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.039312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173000 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.002 local terms energy: -169.628655 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.385703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639578 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.003 local terms energy: -167.707256 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -52.133 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: 241 Temperature: 1.000000 Total energy: -589.841880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014312 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.005 local terms energy: -163.845361 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -576.779465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.779465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794947 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.416 local terms energy: -151.388881 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -589.488698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632336 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.042 local terms energy: -165.477874 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -52.728 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -565.290392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.290392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941477 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.003 local terms energy: -153.780420 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -567.668943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038837 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.003 local terms energy: -161.152180 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -548.849635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180169 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.010 local terms energy: -135.622710 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.331 (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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -565.725831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765428 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.090 local terms energy: -149.830997 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.098 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -447.686867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.686867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.474085 (E_RNA) where: Base-Base interactions energy: -358.485 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.383 local terms energy: -108.606201 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 19.787 (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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -609.784744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.784744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846767 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -176.677 Base-Backbone interact. energy: -0.001 local terms energy: -161.703624 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.687 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.768133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989440 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.157 local terms energy: -165.457696 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887179 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.003 local terms energy: -153.078055 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.054 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -583.062903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.062903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.275055 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.002 local terms energy: -155.116728 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -591.839235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108553 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.123 local terms energy: -160.282211 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -52.309 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -567.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019290 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.001 local terms energy: -150.468478 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.743 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -563.690004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012580 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.314 local terms energy: -149.533748 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -50.185 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: 242 Temperature: 1.250000 Total energy: -559.290123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623108 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.310 local terms energy: -140.951438 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -551.314193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.752164 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -152.693 Base-Backbone interact. energy: 0.231 local terms energy: -147.005109 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.284 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -462.698726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470295 (E_RNA) where: Base-Base interactions energy: -358.322 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.733 local terms energy: -127.414826 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 23.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.441787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.441787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.746772 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.289 local terms energy: -173.200867 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -609.452032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588697 (E_RNA) where: Base-Base interactions energy: -444.578 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -165.009656 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -52.003 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: 243 Temperature: 1.000000 Total energy: -594.239919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364621 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.228 local terms energy: -159.701636 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -52.047 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -589.335625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469787 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -152.276724 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.217 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -578.193753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.344956 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.015 local terms energy: -153.468287 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.156 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.920661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147319 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.010 local terms energy: -155.149569 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -560.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078480 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.241 local terms energy: -151.571353 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -50.361 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -550.365679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.813831 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.039 local terms energy: -132.767014 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.448 (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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -546.350432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.350432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632106 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.054 local terms energy: -137.363384 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -48.935 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -458.068917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.068917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.703175 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.414 local terms energy: -116.771959 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 20.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -612.330862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.569935 (E_RNA) where: Base-Base interactions energy: -449.197 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.002 local terms energy: -163.371548 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -50.801 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -596.952918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271716 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.000 local terms energy: -162.739619 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.982 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -605.827169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945240 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.000 local terms energy: -161.865132 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -583.551644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810792 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.017 local terms energy: -149.728022 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -580.612957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726833 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.163 local terms energy: -150.244831 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -585.073950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.073950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325933 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.002 local terms energy: -157.084664 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -555.828079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172108 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.123 local terms energy: -136.666166 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.154 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: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -548.014193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160615 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -150.590 Base-Backbone interact. energy: 2.118 local terms energy: -150.317792 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -46.083 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -552.075818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559821 (E_RNA) where: Base-Base interactions energy: -406.675 where: short stacking energy: -155.435 Base-Backbone interact. energy: 1.230 local terms energy: -147.115267 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -475.692567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.692567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.192797 (E_RNA) where: Base-Base interactions energy: -368.101 where: short stacking energy: -144.244 Base-Backbone interact. energy: 1.220 local terms energy: -129.312345 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 20.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.055294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121213 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.211 local terms energy: -166.500442 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -595.434292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612464 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.000 local terms energy: -150.645337 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.545 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -594.690379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972742 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.005 local terms energy: -160.290318 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.283385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441532 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.240 local terms energy: -153.052864 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.751 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: 245 Temperature: 1.100000 Total energy: -580.156379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493479 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.007 local terms energy: -160.109875 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -574.268190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715794 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.000 local terms energy: -152.629956 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -565.010353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273410 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.004 local terms energy: -146.800351 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -559.553667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.553667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.172103 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.019 local terms energy: -149.735400 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.011 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -543.437114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.891273 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.010 local terms energy: -137.535952 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -48.554 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -455.924185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.924185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734200 (E_RNA) where: Base-Base interactions energy: -358.913 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.525 local terms energy: -117.296901 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 20.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -608.658388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788659 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.002 local terms energy: -165.601533 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -604.623554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.915984 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.002 local terms energy: -162.783922 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.412 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -591.575105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010601 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.001 local terms energy: -156.750780 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -587.127184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402196 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -164.499 Base-Backbone interact. energy: 0.230 local terms energy: -156.535412 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.794 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -575.499733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131272 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.079 local terms energy: -151.396852 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -578.032870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148113 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.001 local terms energy: -158.354154 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.623 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -559.687812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.687812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756283 (E_RNA) where: Base-Base interactions energy: -404.599 where: short stacking energy: -151.287 Base-Backbone interact. energy: 0.188 local terms energy: -155.345626 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.452 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -564.101049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.101049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251124 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.043 local terms energy: -147.734066 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.453 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -548.146030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604463 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.002 local terms energy: -141.151663 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.662 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -469.297332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.297332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.556896 (E_RNA) where: Base-Base interactions energy: -358.142 where: short stacking energy: -132.124 Base-Backbone interact. energy: 0.439 local terms energy: -134.853979 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 23.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -612.860060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.860060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938289 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.238 local terms energy: -169.757297 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -49.163 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: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.856034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.856034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981138 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.003 local terms energy: -169.732715 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -49.512 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -598.251888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662341 (E_RNA) where: Base-Base interactions energy: -433.039 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.000 local terms energy: -165.623340 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.730 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: 247 Temperature: 1.050000 Total energy: -594.451379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508101 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.122 local terms energy: -149.996725 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.075 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -577.800374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044136 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.191 local terms energy: -154.991155 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -578.268339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540336 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.125 local terms energy: -152.706292 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.303 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -570.120712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353297 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.005 local terms energy: -153.341531 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -557.371277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.570096 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.000 local terms energy: -145.947017 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -548.394636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.394636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.620393 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.001 local terms energy: -146.940790 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -448.707352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.707352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.833837 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -138.954 Base-Backbone interact. energy: 2.491 local terms energy: -111.247727 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -7.997 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 22.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -611.257863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.257863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423128 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.000 local terms energy: -167.713339 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -596.599099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832520 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.010 local terms energy: -159.086906 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -594.041777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381786 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -159.448043 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -589.192989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646352 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.001 local terms energy: -164.879837 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.534 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -580.811745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071901 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.011 local terms energy: -158.054889 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -571.181808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348594 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.015 local terms energy: -147.908313 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.685 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -573.993746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679616 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.001 local terms energy: -164.647516 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -561.748080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448407 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.157 local terms energy: -155.075578 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -553.975065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.189621 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -158.910 Base-Backbone interact. energy: 0.552 local terms energy: -145.802095 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -474.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.459606 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.346 local terms energy: -133.861725 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 21.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -602.628257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.628257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702548 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -165.318 Base-Backbone interact. energy: 0.486 local terms energy: -169.853140 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.598463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.726841 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.005 local terms energy: -162.837193 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.739 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -593.059251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.231736 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -165.340 Base-Backbone interact. energy: 0.298 local terms energy: -157.680797 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -584.800046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990342 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.002 local terms energy: -155.891631 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -583.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507476 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -165.639756 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -582.876048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.469555 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.000 local terms energy: -158.025548 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -560.799572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922106 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -134.771372 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -47.037 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -571.368044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571502 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.005 local terms energy: -155.576182 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.756 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -542.990113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.341166 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.002 local terms energy: -137.787602 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -457.495624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.399839 (E_RNA) where: Base-Base interactions energy: -356.391 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.152 local terms energy: -121.857326 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 20.904 (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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -604.054673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338931 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.042 local terms energy: -162.090621 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -596.276676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.276676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334434 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.122169 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.974402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138177 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.011 local terms energy: -160.139148 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.449 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.097336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304995 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.211 local terms energy: -154.336449 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.535 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.291591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531078 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.158 local terms energy: -159.501535 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -574.485305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750885 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.001 local terms energy: -149.588558 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.627 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -574.075400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591377 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.001 local terms energy: -153.155574 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -558.484353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932870 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.002 local terms energy: -151.467132 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -557.285045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542238 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.003 local terms energy: -146.764604 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -46.398 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -485.799173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.799173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955636 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.095 local terms energy: -130.586836 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342010 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.001 local terms energy: -165.546914 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -45.467 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -589.873608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986381 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.046 local terms energy: -156.879834 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -599.777074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252096 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.001 local terms energy: -168.019009 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -572.379275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.379275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614290 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.001 local terms energy: -149.110005 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -590.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371035 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.001 local terms energy: -163.315997 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -592.908533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437552 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.002 local terms energy: -168.182174 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -564.122091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.464482 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -147.008148 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -560.056861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.056861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317194 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.184 local terms energy: -132.256679 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.868 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -544.574758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990262 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.006 local terms energy: -153.413391 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -50.537 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -471.712746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.712746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248429 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.163 local terms energy: -131.347375 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 21.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.565004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.565004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.766583 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.000 local terms energy: -165.368949 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.102 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -592.448695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855787 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.014 local terms energy: -165.066081 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.485075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721679 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.006 local terms energy: -159.327834 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -586.139792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208629 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.004 local terms energy: -158.244761 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -48.622 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -575.228993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448798 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.042 local terms energy: -149.889715 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -593.052974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165462 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.213 local terms energy: -163.652044 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -569.328233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749027 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.488 local terms energy: -153.189373 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.855 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -545.515063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.515063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874832 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.004 local terms energy: -141.672911 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.573 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -551.910506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.732683 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.003 local terms energy: -149.005427 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -474.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.581408 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.019 local terms energy: -131.477684 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 19.315 (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: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384227 (E_RNA) where: Base-Base interactions energy: -447.314 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.002 local terms energy: -159.069010 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.500 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -593.371463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.590382 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.004 local terms energy: -160.357752 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.413 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -585.371478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470759 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.007 local terms energy: -151.386183 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -588.657191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.657191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894973 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.413 local terms energy: -159.222639 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.160794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.160794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395199 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.002 local terms energy: -155.109344 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -47.583 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -571.548348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.548348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799878 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.019 local terms energy: -152.771247 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -577.416669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240956 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -162.550 Base-Backbone interact. energy: 0.098 local terms energy: -156.204734 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -560.401913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046455 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.008 local terms energy: -147.891029 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -546.928369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.192142 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.123 local terms energy: -143.190842 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -49.080 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -481.537753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.537753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.981937 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.009 local terms energy: -123.239669 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 21.444 (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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -604.519029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088943 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.002 local terms energy: -166.396818 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.203 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -606.827377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886798 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.123 local terms energy: -162.881669 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.918 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -593.632791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947922 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.816 local terms energy: -165.871891 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.788192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.788192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929858 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.041 local terms energy: -151.975720 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -578.216316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311824 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.003 local terms energy: -158.961284 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -580.785108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183365 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.003 local terms energy: -155.841916 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -47.264 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -561.085208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.085208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.283455 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.001 local terms energy: -150.470827 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -566.820890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298469 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.041 local terms energy: -137.576347 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -50.853 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -548.895075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798107 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -142.273383 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.173 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -487.599907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.599907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685220 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.464 local terms energy: -148.072275 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 21.085 (S_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: 255 Temperature: 0.900000 Total energy: -608.760106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.856758 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.002 local terms energy: -168.464216 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -595.305367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.305367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386774 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.001 local terms energy: -152.992420 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -595.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944205 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.123 local terms energy: -163.615106 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -588.977898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086240 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.001 local terms energy: -156.489669 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -581.532240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.532240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132088 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.160 local terms energy: -150.041643 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -571.342646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.539880 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.005 local terms energy: -156.712703 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.064 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -562.554144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656834 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -152.627 Base-Backbone interact. energy: 0.419 local terms energy: -156.015004 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -50.592 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -565.999086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.999086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242952 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.001 local terms energy: -144.901049 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.689 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -559.190021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743447 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.159 local terms energy: -157.427489 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.073 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -470.943231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.943231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.994268 (E_RNA) where: Base-Base interactions energy: -356.417 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.009 local terms energy: -133.568319 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 19.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -606.641398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.641398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.690316 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.596519 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.799415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865843 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.001 local terms energy: -159.563365 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.771 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -592.458970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630510 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.000 local terms energy: -165.467618 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.405496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.405496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714321 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -165.082200 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.125 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: 256 Temperature: 1.100000 Total energy: -583.185093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.185093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471167 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.092 local terms energy: -160.467514 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -46.527 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -575.380113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385196 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.001 local terms energy: -160.803801 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -575.438291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077415 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.315 local terms energy: -147.017166 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.503 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -567.275401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.585525 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.039 local terms energy: -147.152283 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.286 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: 256 Temperature: 1.300000 Total energy: -549.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727059 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.004 local terms energy: -137.767594 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -43.694 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -472.529050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.529050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.740965 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.323 local terms energy: -133.861315 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 20.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -618.682316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.682316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.808778 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.279 local terms energy: -168.675862 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -52.416 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.789778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962477 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.002 local terms energy: -173.501517 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -595.166272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313454 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.001 local terms energy: -166.738118 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -593.582507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916121 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.002 local terms energy: -165.828617 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.048 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -581.339425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805015 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.003 local terms energy: -161.447713 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -51.053 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.401701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800379 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.004 local terms energy: -146.776287 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -47.767 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -578.482569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695064 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -152.098115 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -552.450554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872376 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.002 local terms energy: -141.282907 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -43.765 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -537.862393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.862393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193340 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.426 local terms energy: -135.343877 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -481.089647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.089647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816517 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.361 local terms energy: -127.784277 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 21.727 (S_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: 258 Temperature: 0.900000 Total energy: -601.399509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.854902 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.006 local terms energy: -159.275332 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.160 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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -605.083028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.225428 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.000 local terms energy: -166.103891 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -50.562 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: 258 Temperature: 1.000000 Total energy: -595.941022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221036 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -163.112253 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.010 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -591.315478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600801 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.238 local terms energy: -163.046506 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -575.927861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.927861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494429 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.002 local terms energy: -147.608692 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -572.855313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223547 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.001 local terms energy: -145.805340 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -48.956 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -568.898607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.898607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.677045 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.125 local terms energy: -152.747105 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -569.088459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.088459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341134 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.002 local terms energy: -160.308435 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -547.197099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.197099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624969 (E_RNA) where: Base-Base interactions energy: -402.581 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.172 local terms energy: -144.871631 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -482.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.119483 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -134.497 Base-Backbone interact. energy: 1.344 local terms energy: -133.311776 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 16.708 (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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -613.811831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.811831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.925359 (E_RNA) where: Base-Base interactions energy: -444.786 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.001 local terms energy: -169.138639 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -52.007 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -592.052470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260288 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.001 local terms energy: -162.333186 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -589.803510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.949550 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.173 local terms energy: -161.942969 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.737 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -582.209584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.209584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605160 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -158.195922 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -582.634684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760293 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.056 local terms energy: -152.512227 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.902 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -571.048887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166681 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.127 local terms energy: -146.130249 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -50.039 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -566.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702455 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.000 local terms energy: -142.826827 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -48.581 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -566.305073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.445330 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.054 local terms energy: -148.929394 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -552.465095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933695 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.042 local terms energy: -147.097801 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -498.235395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.235395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521945 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.086 local terms energy: -134.508536 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 22.287 (S_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: 260 Temperature: 0.900000 Total energy: -606.064100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228327 (E_RNA) where: Base-Base interactions energy: -444.193 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.280 local terms energy: -161.754640 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -50.644 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -604.826910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955711 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.002 local terms energy: -161.151098 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -52.318 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -592.770554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851053 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.005 local terms energy: -157.873529 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -587.521878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979467 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.004 local terms energy: -160.992956 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -582.398078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688892 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -159.187187 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -578.198232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434475 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.005 local terms energy: -141.519459 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.233 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -565.279669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644316 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.027 local terms energy: -152.634971 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -45.707 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -557.157952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677806 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.001 local terms energy: -147.325425 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -486.748258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.748258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279687 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -145.385 Base-Backbone interact. energy: 0.707 local terms energy: -146.491509 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 23.531 (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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -536.174903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.174903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343789 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.006 local terms energy: -133.838256 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -47.967 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.479705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862629 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.008 local terms energy: -168.590323 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -589.629044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800359 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.003 local terms energy: -156.147033 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.767 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.122080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681493 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.000 local terms energy: -164.658409 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -51.249 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -582.918492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061156 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.001 local terms energy: -159.519480 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -577.015065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.015065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231500 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.004 local terms energy: -148.290895 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -574.150443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.258745 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -162.056 Base-Backbone interact. energy: 0.174 local terms energy: -154.758032 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.694 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -566.857469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194425 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.038 local terms energy: -158.051092 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -553.448815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623453 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.005 local terms energy: -139.528680 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -47.505 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -496.607536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.698836 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.637 local terms energy: -139.959543 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 19.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -538.105092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551866 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.013 local terms energy: -131.900501 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -602.461399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843537 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.000 local terms energy: -168.932935 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.490 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -607.021009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.021009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.214173 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.001 local terms energy: -166.659170 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757695 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.002 local terms energy: -160.512161 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -577.830175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146261 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -161.716 Base-Backbone interact. energy: 0.367 local terms energy: -156.028313 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.214 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -577.269515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.984075 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.125 local terms energy: -157.859678 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -574.894672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136272 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.004 local terms energy: -152.899512 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.696 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -555.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148315 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -158.209 Base-Backbone interact. energy: 0.312 local terms energy: -135.109655 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -567.724823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073447 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.014 local terms energy: -148.311326 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -45.914 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -532.416657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.416657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560610 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.168 local terms energy: -127.934549 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -46.987 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: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -482.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.417798 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -139.600 Base-Backbone interact. energy: -0.022 local terms energy: -131.241848 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 22.006 (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: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -609.500650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.500650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657447 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.010 local terms energy: -166.177121 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -52.670 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -598.264349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484696 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.020 local terms energy: -167.971977 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -587.929795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226689 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.028 local terms energy: -153.724747 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -581.877097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276843 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.126 local terms energy: -162.022435 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.214 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -572.324416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451847 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.216 local terms energy: -144.528705 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.557 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -570.144624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689566 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.007 local terms energy: -151.233611 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -561.064007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.802189 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.003 local terms energy: -154.955411 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -557.719291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411319 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.198 local terms energy: -151.658700 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -552.840791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.869817 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -158.943 Base-Backbone interact. energy: 3.886 local terms energy: -143.424764 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -477.719082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.719082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.332611 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.004 local terms energy: -126.276683 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 21.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -607.110724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544157 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.043 local terms energy: -164.422074 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.413511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.828310 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.004 local terms energy: -164.704329 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.395 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.293213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535066 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.000 local terms energy: -156.333711 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.133 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -566.628328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201489 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.008 local terms energy: -133.318196 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -576.360942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613392 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.041 local terms energy: -150.710425 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -577.707280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.994118 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.002 local terms energy: -150.774234 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.287 (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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -570.900464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188149 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -159.946 Base-Backbone interact. energy: 0.235 local terms energy: -151.440809 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -51.803 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.110528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418675 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.038 local terms energy: -146.300599 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -558.289398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555641 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.001 local terms energy: -140.239894 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.132 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -473.225759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074246 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.181 local terms energy: -126.080750 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 21.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -602.811523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.811523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052912 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.002 local terms energy: -159.079236 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -592.046557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203368 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.000 local terms energy: -158.571012 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.630 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -602.277478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484408 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.001 local terms energy: -165.059081 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.428 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: 265 Temperature: 1.050000 Total energy: -583.359972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823088 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.042 local terms energy: -161.932004 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -50.565 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: 265 Temperature: 1.100000 Total energy: -565.803341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.803341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960048 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.001 local terms energy: -138.161703 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -576.886727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327336 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.134 local terms energy: -162.373603 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.935 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -561.419315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568471 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -155.476 Base-Backbone interact. energy: 1.114 local terms energy: -150.086849 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -50.307 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -571.887433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.588970 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.239 local terms energy: -150.012239 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -546.504989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.633575 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.003 local terms energy: -126.824851 where: bonds (distance) C4'-P energy: -8.453 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.215 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: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -484.258723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262358 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.281 local terms energy: -130.137659 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 21.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -613.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.357064 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.000 local terms energy: -165.542858 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -614.002657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.002657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.200749 (E_RNA) where: Base-Base interactions energy: -447.390 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.000 local terms energy: -166.810027 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.616584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700742 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.002 local terms energy: -161.793938 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.335 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.843213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242368 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.001 local terms energy: -163.679746 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.173 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -579.710523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949189 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.004 local terms energy: -157.669361 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -559.191025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.344162 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.019 local terms energy: -137.451697 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -557.691499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051286 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.006 local terms energy: -132.803891 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -50.902 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -548.713973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.713973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465380 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.629 local terms energy: -135.711866 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -549.955266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.374465 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.009 local terms energy: -141.282659 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.643 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: 266 Temperature: 1.350000 Total energy: -451.647216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.647216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.675618 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -136.599 Base-Backbone interact. energy: 0.819 local terms energy: -126.575238 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 22.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.533272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603446 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.001 local terms energy: -160.800151 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.437 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: 267 Temperature: 0.950000 Total energy: -597.501471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629894 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.001 local terms energy: -157.494077 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -52.659 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -596.619724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703249 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.555320 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.025 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -594.158221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338099 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.196373 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -589.326065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427670 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.066 local terms energy: -160.855756 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -48.569 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -569.819807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352444 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.003 local terms energy: -152.770707 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -556.259457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461756 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.643 local terms energy: -145.316894 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -561.961563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483430 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.004 local terms energy: -152.273519 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.786 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -551.157091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130448 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.005 local terms energy: -142.816643 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -456.717972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.717972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.167312 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.127 local terms energy: -122.200362 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 22.449 (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: 268 Temperature: 0.900000 Total energy: -610.906313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.906313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036280 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.291 local terms energy: -167.974039 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -600.346656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392911 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.042 local terms energy: -161.584142 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.468616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763378 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.002 local terms energy: -165.011846 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.583 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -596.569121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806921 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.002 local terms energy: -158.401977 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -594.473458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603652 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -166.910 Base-Backbone interact. energy: 0.488 local terms energy: -157.576371 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -585.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333766 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.001 local terms energy: -155.581847 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.184 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -559.102856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.102856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.248348 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.007 local terms energy: -144.928615 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -545.275923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536576 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.008 local terms energy: -146.324277 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -47.494 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -550.788936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.788936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110208 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.038 local terms energy: -146.812472 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.168 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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -441.519239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.519239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853003 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.011 local terms energy: -124.669573 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 27.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.328740 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.001 local terms energy: -162.436238 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.148079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.242832 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.009 local terms energy: -157.123433 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.102696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402589 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.003 local terms energy: -159.886608 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.061 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: 269 Temperature: 1.050000 Total energy: -586.095812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529187 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.281 local terms energy: -162.142713 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -583.418538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840851 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.002 local terms energy: -159.297472 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -575.936283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060658 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.000 local terms energy: -153.236799 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.784 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -571.823886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069637 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -141.191255 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -46.377 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -563.652333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129754 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.001 local terms energy: -140.205922 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -556.427427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560987 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.004 local terms energy: -154.685011 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -47.856 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -464.244539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.244539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010814 (E_RNA) where: Base-Base interactions energy: -354.541 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.002 local terms energy: -132.467301 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 22.766 (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: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -601.075510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524305 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.001 local terms energy: -164.142343 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -604.422399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.612482 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.058 local terms energy: -171.138087 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -588.089047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119293 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.603618 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -591.530693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716008 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.001 local terms energy: -155.947495 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.734 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -584.478956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924381 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.002 local terms energy: -157.608546 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -579.952102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295168 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -162.085 Base-Backbone interact. energy: 0.882 local terms energy: -155.509905 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -573.135300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401426 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.303 local terms energy: -145.992664 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -560.034702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.034702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252559 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.005 local terms energy: -150.402444 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -481.954914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.954914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880760 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.005 local terms energy: -121.100447 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 22.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -548.785887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.785887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.986124 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.423 local terms energy: -146.023843 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.125 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.004855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072810 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.001 local terms energy: -161.217995 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -609.309093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.309093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467364 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.001 local terms energy: -169.367208 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -605.591731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646353 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.000 local terms energy: -166.662777 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.230855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381036 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -148.508611 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.167820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780827 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.001 local terms energy: -147.971576 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -575.052355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240820 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.000 local terms energy: -146.746907 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.188 (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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -585.797138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933477 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.001 local terms energy: -159.259790 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.876 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -547.035049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723061 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.452 local terms energy: -140.626444 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -485.045795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931900 (E_RNA) where: Base-Base interactions energy: -371.132 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.112 local terms energy: -133.687433 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -553.844666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338578 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -143.814627 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.592 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.852485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.981039 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.000 local terms energy: -168.399977 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -592.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755100 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.001 local terms energy: -154.540998 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -592.790949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046697 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.617 local terms energy: -161.438781 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -592.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325066 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.003 local terms energy: -156.434216 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.707 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -584.278787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470785 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.026 local terms energy: -154.525511 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -565.477697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.477697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850270 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.000 local terms energy: -149.341459 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.003 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: 272 Temperature: 1.200000 Total energy: -565.191093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838872 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.001 local terms energy: -150.462731 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -544.390207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692466 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.046 local terms energy: -130.809951 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -553.156934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.156934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.347855 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.575 local terms energy: -152.049954 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.225 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -475.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.354190 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.009 local terms energy: -127.925404 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 21.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -610.970205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.075111 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.123 local terms energy: -170.753031 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -602.167309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501126 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.001 local terms energy: -162.473654 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -587.260589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569511 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.005 local terms energy: -160.597077 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.113 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: 273 Temperature: 1.050000 Total energy: -590.356577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798064 (E_RNA) where: Base-Base interactions energy: -441.081 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.009 local terms energy: -150.110174 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -589.980304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521224 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.001 local terms energy: -158.665779 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -52.478 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -568.090859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.090859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388635 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -157.601 Base-Backbone interact. energy: 0.386 local terms energy: -149.712443 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -557.768683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911081 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.006 local terms energy: -142.650739 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.112 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -549.668996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.173648 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.003 local terms energy: -157.181288 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -545.053817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.053817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464536 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.021 local terms energy: -142.760946 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -461.937745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.490187 (E_RNA) where: Base-Base interactions energy: -359.292 where: short stacking energy: -137.012 Base-Backbone interact. energy: 0.028 local terms energy: -124.226950 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 21.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -607.465559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.616840 (E_RNA) where: Base-Base interactions energy: -443.042 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.001 local terms energy: -164.573191 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.432807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629296 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.332 local terms energy: -164.822814 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -589.189587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218341 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.647683 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -596.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949647 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.001 local terms energy: -167.907888 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -584.233773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471259 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.001 local terms energy: -157.273570 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.008043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070375 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.043 local terms energy: -149.314504 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.036 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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -569.174370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607003 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.004 local terms energy: -150.234994 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -549.576796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.428633 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.219 local terms energy: -141.986950 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -576.811762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200719 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.004 local terms energy: -157.587814 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.486 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -473.707512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.707512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.957416 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.159 local terms energy: -141.004502 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 22.250 (S_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: 275 Temperature: 0.900000 Total energy: -617.477664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.477664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539079 (E_RNA) where: Base-Base interactions energy: -453.178 where: short stacking energy: -178.068 Base-Backbone interact. energy: -0.001 local terms energy: -164.359958 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.733 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -590.332760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713427 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.003 local terms energy: -159.308024 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.867913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951783 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.217 local terms energy: -159.748581 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -582.305683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462992 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.004 local terms energy: -152.745317 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -51.471 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: 275 Temperature: 1.100000 Total energy: -584.440268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839901 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.002 local terms energy: -159.108923 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -560.695252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131105 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.008 local terms energy: -145.965814 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -567.645026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829086 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.002 local terms energy: -146.479255 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.127 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -559.583108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024403 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.001 local terms energy: -152.792288 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.093 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: 275 Temperature: 1.300000 Total energy: -542.649735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.649735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007055 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.003 local terms energy: -136.365549 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -471.978721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.759753 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -146.154 Base-Backbone interact. energy: 0.050 local terms energy: -132.550373 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 23.781 (S_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: 276 Temperature: 0.900000 Total energy: -601.233610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476419 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.012 local terms energy: -164.493214 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -600.183657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442169 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.004 local terms energy: -160.366296 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -590.997436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.172763 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.122 local terms energy: -157.763067 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -52.422 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.654585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804265 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.002 local terms energy: -162.002007 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.515907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898203 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.042 local terms energy: -159.747861 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -584.082601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650167 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.005 local terms energy: -159.550362 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.774 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -567.054779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681645 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.020 local terms energy: -150.784801 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.529 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -554.237607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759655 (E_RNA) where: Base-Base interactions energy: -395.461 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.126 local terms energy: -159.172697 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.008 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -558.000247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465658 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.001 local terms energy: -151.892985 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -462.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.847971 (E_RNA) where: Base-Base interactions energy: -359.531 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.013 local terms energy: -124.303723 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 20.936 (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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -598.412983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536042 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.077 local terms energy: -156.020469 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -601.656340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749699 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.001 local terms energy: -162.555203 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.005 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: 277 Temperature: 1.000000 Total energy: -592.585097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754003 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.122 local terms energy: -161.465890 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.940642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.940642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301479 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.002 local terms energy: -151.712197 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.349 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -578.710395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017775 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.001 local terms energy: -155.342807 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.085 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -577.276882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614554 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.007 local terms energy: -156.206995 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.031 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -574.645207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021549 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.022 local terms energy: -145.513914 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -51.435 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -550.673117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812564 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.003 local terms energy: -146.744494 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.367 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -545.163129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335080 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.153 local terms energy: -145.279410 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -464.733516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.733516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283990 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.002 local terms energy: -123.091817 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 22.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -610.959454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.318832 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.002 local terms energy: -169.287270 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -602.875139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990114 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.000 local terms energy: -166.674620 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.913 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -592.185822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341345 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.003 local terms energy: -160.510076 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -581.621186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889427 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.007 local terms energy: -148.958661 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -575.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.322191 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.124 local terms energy: -156.858177 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -584.803345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143796 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.006 local terms energy: -155.756689 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -52.572 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -568.787190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165755 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.006 local terms energy: -148.872969 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.592 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -562.110839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539966 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.004 local terms energy: -151.034188 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.442 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -547.003597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170504 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.147 local terms energy: -147.636726 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.326 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: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -476.809215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.809215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.921751 (E_RNA) where: Base-Base interactions energy: -362.425 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.002 local terms energy: -135.545788 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 21.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -597.012495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.213718 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -161.115 Base-Backbone interact. energy: 0.582 local terms energy: -163.924782 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.885 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: 279 Temperature: 0.950000 Total energy: -600.689799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.689799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824732 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.002 local terms energy: -160.368243 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -582.529842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506362 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.011 local terms energy: -153.673514 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.025 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: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -585.400155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.400155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588100 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.001 local terms energy: -155.985552 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.698899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910550 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.000 local terms energy: -155.329710 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.851 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -572.110493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336827 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.126 local terms energy: -157.646009 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.727 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -569.498229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640186 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -153.515003 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.891 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -560.673591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823187 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.002 local terms energy: -154.472814 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -47.646 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -561.781223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.781223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128139 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.002 local terms energy: -149.018715 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.851 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: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -473.175194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.175194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293004 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.107 local terms energy: -137.354289 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 22.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -609.422549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.987181 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.122 local terms energy: -174.406233 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -597.935619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195059 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.006 local terms energy: -156.800754 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -588.027246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.082190 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.001 local terms energy: -154.669661 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.861 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.413094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512626 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.004 local terms energy: -158.052488 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.030184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438228 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -150.204293 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -573.860550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134252 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.213 local terms energy: -146.003854 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.313 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -556.809362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154329 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.001 local terms energy: -135.536499 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -50.819 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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -557.233109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530083 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.005 local terms energy: -143.734866 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -555.869874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.869874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009247 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.003 local terms energy: -135.400748 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.656 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -484.476475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.476475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.797170 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.101 local terms energy: -126.740208 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 22.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -610.916025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.206438 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.000 local terms energy: -167.065877 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.113067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295589 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -170.155 Base-Backbone interact. energy: 0.171 local terms energy: -162.281785 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -587.801576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.021060 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.001 local terms energy: -156.892073 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.106163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.449007 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.000 local terms energy: -165.526040 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.883508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179302 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.001 local terms energy: -146.284529 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -582.560174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091801 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.001 local terms energy: -152.019700 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.645 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -568.503369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778867 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.005 local terms energy: -141.361251 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -564.238476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487249 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.002 local terms energy: -145.842272 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -548.521423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661659 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.024 local terms energy: -146.415240 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -49.633 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -468.558832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.558832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.201552 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.002 local terms energy: -117.112947 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -9.025 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 21.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -597.935751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987966 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.021 local terms energy: -159.545752 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -601.779030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038621 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.319 local terms energy: -162.557605 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.715 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: 282 Temperature: 1.000000 Total energy: -594.384782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857848 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.076 local terms energy: -166.444229 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.761 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -590.898902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254050 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.006 local terms energy: -159.015423 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -570.129783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257671 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.001 local terms energy: -143.237671 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.698 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -577.877518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244472 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.239 local terms energy: -153.939367 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.052 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -555.370099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946379 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.003 local terms energy: -141.772471 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -49.628 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: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -557.055150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604877 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.005 local terms energy: -154.934966 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -542.158704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.158704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730213 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.014 local terms energy: -139.724188 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.205 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -470.669588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.669588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034285 (E_RNA) where: Base-Base interactions energy: -365.064 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.001 local terms energy: -130.459412 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 24.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -593.811693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.019236 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -162.335 Base-Backbone interact. energy: 1.318 local terms energy: -160.963435 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.994 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.106928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524592 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.002 local terms energy: -165.113087 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -600.115004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512767 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.000 local terms energy: -165.396147 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -586.088215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.088215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406753 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.167 local terms energy: -158.199905 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -50.656 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -581.902638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154343 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.001 local terms energy: -152.875133 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -561.852717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.852717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249865 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.001 local terms energy: -143.999090 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -575.670870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055337 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.000 local terms energy: -153.701013 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.892 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.016999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731990 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.005 local terms energy: -149.441540 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -47.814 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -559.124087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214116 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.057 local terms energy: -157.031046 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -475.205187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.290805 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.207 local terms energy: -130.984639 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 26.086 (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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -599.290914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420202 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -168.254 Base-Backbone interact. energy: 0.322 local terms energy: -156.335490 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -600.872376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081277 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.002 local terms energy: -162.250730 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -598.908433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000160 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.001 local terms energy: -161.502795 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.938 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.295761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429748 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.001 local terms energy: -154.265904 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.210 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -583.675395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929858 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.000 local terms energy: -161.609849 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.688006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.688006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868984 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.002 local terms energy: -156.375224 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -566.597899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.597899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805737 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.001 local terms energy: -149.470289 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.116 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -567.192270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480913 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.001 local terms energy: -147.737148 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.395 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -551.834906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482939 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.297 local terms energy: -135.127916 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -465.342816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441792 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.291 local terms energy: -119.981203 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 27.099 (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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.228273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.228273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.315988 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.720653 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -605.466526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676790 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.006 local terms energy: -161.935789 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -591.122292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262927 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.003 local terms energy: -162.947462 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -603.369161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750694 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.000 local terms energy: -163.165895 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.208 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -577.361307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565812 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.002 local terms energy: -147.121059 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.472 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -572.252540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.723471 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.003 local terms energy: -152.941019 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -575.395082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440782 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -144.664544 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -569.934122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230640 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.005 local terms energy: -157.903651 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -550.811699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.811699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968444 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.002 local terms energy: -135.163353 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -49.684 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -479.771856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.771856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.997513 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.097 local terms energy: -136.827522 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 27.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.171144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440998 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.280 local terms energy: -171.232473 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -605.447714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.447714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547502 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -165.709 Base-Backbone interact. energy: 0.267 local terms energy: -162.404195 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -595.988086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235500 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.000 local terms energy: -157.162798 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -589.147659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.147659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283446 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.652 local terms energy: -162.000224 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -577.438602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.438602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572797 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.002 local terms energy: -144.495373 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -572.517068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.517068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793781 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.002 local terms energy: -145.250832 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.394 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: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -569.897265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218547 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.295 local terms energy: -155.917428 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -569.245097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408441 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.005 local terms energy: -152.826945 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -480.783081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.783081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.374883 (E_RNA) where: Base-Base interactions energy: -366.420 where: short stacking energy: -132.286 Base-Backbone interact. energy: 2.545 local terms energy: -134.499352 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 17.592 (S_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: 286 Temperature: 1.350000 Total energy: -549.459449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651270 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.007 local terms energy: -128.837906 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -46.855 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -604.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738380 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.003 local terms energy: -170.244881 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -47.894 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -599.764850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031409 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.011 local terms energy: -163.129278 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -602.696874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.696874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823152 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.002 local terms energy: -162.996850 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.029 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -580.625627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115302 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.001 local terms energy: -149.833864 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -579.494886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859360 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.010 local terms energy: -153.261760 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -571.813949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955501 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.004 local terms energy: -142.860782 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -46.907 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: 287 Temperature: 1.200000 Total energy: -565.063302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.063302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087264 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -165.270 Base-Backbone interact. energy: 0.129 local terms energy: -132.719440 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -47.890 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -560.905239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579022 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.156 local terms energy: -151.111922 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -472.859366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.859366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.045195 (E_RNA) where: Base-Base interactions energy: -357.635 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.300 local terms energy: -130.110014 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 15.186 (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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -542.573899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.573899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177228 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.001 local terms energy: -134.853328 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -47.605 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -603.291662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.361164 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -166.922848 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.288528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.497110 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.010 local terms energy: -168.527757 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -591.733940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.930870 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.003 local terms energy: -162.144065 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -592.675196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177202 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.292 local terms energy: -159.151678 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -579.813142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923134 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.003 local terms energy: -154.686578 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -564.763782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197586 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.149 local terms energy: -145.735313 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -47.816 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -575.655985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078035 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.041 local terms energy: -156.736188 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.418 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -554.842225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082940 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.002 local terms energy: -144.193070 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -546.312149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.741133 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.172 local terms energy: -132.055361 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -45.223 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -474.338710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.338710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752296 (E_RNA) where: Base-Base interactions energy: -352.932 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.485 local terms energy: -136.335065 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -601.193046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378212 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.016 local terms energy: -166.954432 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -52.941 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -607.196569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264740 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.004 local terms energy: -164.288124 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -592.231284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454596 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.156 local terms energy: -158.432457 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -593.031365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554943 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.000 local terms energy: -160.779668 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.401 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -577.702581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267934 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -157.083635 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -46.606 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -577.192113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574917 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.000 local terms energy: -147.282360 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.383 (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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -555.426563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.426563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637250 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.608 local terms energy: -149.418803 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -547.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175189 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -151.122 Base-Backbone interact. energy: 0.086 local terms energy: -141.848176 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -562.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270607 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.000 local terms energy: -141.898113 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.795 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: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -469.599816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.599816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.955282 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.005 local terms energy: -134.966671 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 16.355 (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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -603.656633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.113595 (E_RNA) where: Base-Base interactions energy: -435.393 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.129 local terms energy: -168.810082 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -604.846088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228074 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.001 local terms energy: -167.900976 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -597.318283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418001 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.003 local terms energy: -164.333758 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.461708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697472 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.002 local terms energy: -159.978911 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.139 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -581.380435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928763 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.000 local terms energy: -157.600568 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -564.952692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.501976 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.549741 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -546.513703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.513703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.178776 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.164 local terms energy: -141.539840 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -556.660933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893066 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.003 local terms energy: -134.626548 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -44.299 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -478.152582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.152582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.553392 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -133.468 Base-Backbone interact. energy: 0.160 local terms energy: -137.683390 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 18.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -537.677448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.677448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483755 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.026 local terms energy: -136.396513 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.608 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -600.853004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294937 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.000 local terms energy: -159.216814 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -608.110612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.383550 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.002 local terms energy: -170.496282 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -52.790 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -593.848450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205465 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.043 local terms energy: -155.204536 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -578.381971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569527 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.002 local terms energy: -145.304625 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -574.236233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517236 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.002 local terms energy: -148.731204 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -561.741817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026504 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.008 local terms energy: -152.875671 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -556.192891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.192891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936121 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.148 local terms energy: -149.257959 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -558.986040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141518 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.001 local terms energy: -140.673956 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -47.364 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -474.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.338034 (E_RNA) where: Base-Base interactions energy: -358.063 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.085 local terms energy: -131.189753 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 14.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -547.444971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.444971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.673014 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.012 local terms energy: -145.150558 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -47.287 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: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -611.371388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548887 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.000 local terms energy: -172.995528 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -594.200270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337376 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -161.505398 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -608.481830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692857 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.007 local terms energy: -165.816803 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -587.889951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601944 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.002 local terms energy: -155.540550 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.922918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323125 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.001 local terms energy: -170.690923 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -563.097995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324991 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -154.696 Base-Backbone interact. energy: 0.629 local terms energy: -141.866975 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.983426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.444948 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.002 local terms energy: -153.709003 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.922 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -553.773270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144527 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.002 local terms energy: -141.001765 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -549.130586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.130586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.072897 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -156.994 Base-Backbone interact. energy: 0.177 local terms energy: -146.811207 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -462.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.334591 (E_RNA) where: Base-Base interactions energy: -367.218 where: short stacking energy: -134.085 Base-Backbone interact. energy: -0.101 local terms energy: -115.015139 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 20.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -612.265831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.386390 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.003 local terms energy: -167.735863 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -604.202210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.702402 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.054 local terms energy: -165.083738 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.675964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060779 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.300 local terms energy: -157.890344 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.459 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -589.935758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512015 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -162.614 Base-Backbone interact. energy: 0.403 local terms energy: -161.949326 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -587.169949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294555 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.001 local terms energy: -161.698571 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.272 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -582.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738591 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.000 local terms energy: -154.086058 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.129 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -547.881740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.221964 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -145.776 Base-Backbone interact. energy: 3.076 local terms energy: -158.415378 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.831 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -551.298955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.881376 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.020 local terms energy: -147.986653 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -48.516 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -546.738891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.738891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.046791 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.045 local terms energy: -134.556222 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -48.386 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -452.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.531399 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.029 local terms energy: -116.227416 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 18.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -606.253146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.253146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.297363 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.000 local terms energy: -167.798242 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -52.209 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.327269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583105 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.000 local terms energy: -163.705406 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -586.976711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383403 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.006 local terms energy: -159.429879 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.203293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.231200 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.002 local terms energy: -153.723562 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.809 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -580.562767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905823 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.281 local terms energy: -152.558542 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.198 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -580.683901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.683901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.815754 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.002 local terms energy: -152.981242 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -550.463818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582366 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.016 local terms energy: -150.307613 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.075 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -561.530092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993154 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.002 local terms energy: -146.767387 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -50.035 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -536.093428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.093428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690427 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.034 local terms energy: -138.726270 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -49.435 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -438.653074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.653074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.190079 (E_RNA) where: Base-Base interactions energy: -332.179 where: short stacking energy: -121.412 Base-Backbone interact. energy: 0.205 local terms energy: -123.216143 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 16.537 (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: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -606.142947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510964 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.001 local terms energy: -162.887590 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -590.683608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888503 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.430911 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.463 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -596.079495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308241 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -164.263 Base-Backbone interact. energy: 1.170 local terms energy: -160.306410 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -591.760317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817929 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.001 local terms energy: -159.049045 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -579.307392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554472 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.001 local terms energy: -155.077039 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -556.517127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843734 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.011 local terms energy: -144.726027 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -51.288 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -571.055695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263101 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.434710 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -551.901133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.901133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161733 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.004 local terms energy: -142.479526 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -47.405 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -519.015966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.383865 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -140.199 Base-Backbone interact. energy: 0.093 local terms energy: -134.964738 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -39.534 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -444.030371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.030371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.971504 (E_RNA) where: Base-Base interactions energy: -345.402 where: short stacking energy: -126.151 Base-Backbone interact. energy: -0.161 local terms energy: -114.171489 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 14.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -611.110886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.331761 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.000 local terms energy: -171.159147 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.954 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -593.508751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.508751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908715 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.003 local terms energy: -167.575821 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -51.749 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -594.236942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451321 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.230841 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.333747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.333747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427873 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.002 local terms energy: -152.810855 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -580.182015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.412446 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.003 local terms energy: -164.049658 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -51.199 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -561.186601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.186601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.874615 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.025 local terms energy: -144.527014 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -47.840 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: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -556.826131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512927 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.299 local terms energy: -139.062427 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -48.187 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -559.829122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035050 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.238 local terms energy: -134.789913 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -49.210 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -525.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.204574 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -146.651 Base-Backbone interact. energy: 0.055 local terms energy: -136.082633 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.779 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -472.382815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.382815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714658 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.011 local terms energy: -133.334440 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 22.332 (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: 297 Temperature: 0.900000 Total energy: -609.293284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892454 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.124 local terms energy: -174.778050 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.006 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -594.960847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062347 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.003 local terms energy: -160.724709 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.798 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -590.176065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324564 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -158.987984 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.376 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: 297 Temperature: 1.050000 Total energy: -588.276004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353762 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.014 local terms energy: -156.056747 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -581.164390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.164390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672867 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.076 local terms energy: -148.982250 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -565.067767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369414 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.001 local terms energy: -150.669996 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -47.965 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -564.320724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.320724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735561 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.001 local terms energy: -152.850347 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -51.331 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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -551.778664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.778664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024887 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.241 local terms energy: -139.185072 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.005 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -496.517745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220331 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.014 local terms energy: -127.095599 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -474.666610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.666610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.903916 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.001 local terms energy: -140.477973 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 23.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -611.093266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.252859 (E_RNA) where: Base-Base interactions energy: -451.759 where: short stacking energy: -175.987 Base-Backbone interact. energy: -0.002 local terms energy: -159.491495 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.027264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259869 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.003 local terms energy: -165.910714 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -596.208710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342799 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -168.934 Base-Backbone interact. energy: 1.704 local terms energy: -155.963368 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -581.591557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907652 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.987272 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.483 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.587891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937306 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.019 local terms energy: -149.200124 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -575.855613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255257 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -152.118354 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.533 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: 298 Temperature: 1.200000 Total energy: -559.063503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401380 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.001 local terms energy: -148.829419 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.605 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -541.167429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.167429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208054 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.020 local terms energy: -127.207187 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -44.337 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -506.082387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.082387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.909255 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -137.448 Base-Backbone interact. energy: 1.880 local terms energy: -130.380787 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -476.364035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.364035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267976 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.283 local terms energy: -119.227911 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 21.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644644 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.002 local terms energy: -168.786171 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.440 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.416703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558150 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.002 local terms energy: -167.565314 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -590.462159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600047 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.414 local terms energy: -164.045809 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -574.126319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355991 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -160.106 Base-Backbone interact. energy: 3.750 local terms energy: -147.401690 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.307172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649135 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.011 local terms energy: -157.969492 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -570.515156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795225 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.001 local terms energy: -148.214965 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.349 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: 299 Temperature: 1.200000 Total energy: -575.397882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467760 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.001 local terms energy: -146.589069 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.599 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -541.505908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.324732 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.041 local terms energy: -146.060169 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -495.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.057027 (E_RNA) where: Base-Base interactions energy: -355.501 where: short stacking energy: -136.075 Base-Backbone interact. energy: 0.272 local terms energy: -144.828421 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -467.521130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.521130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448951 (E_RNA) where: Base-Base interactions energy: -360.105 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.204 local terms energy: -129.140040 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 21.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.891334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.924654 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.003 local terms energy: -165.204981 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.054 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -604.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418799 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.043 local terms energy: -170.772949 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -590.341083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675604 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -164.277929 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -584.947797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249461 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.005 local terms energy: -157.418548 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -576.185459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420164 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.001 local terms energy: -153.770800 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -48.416 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -578.276341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474468 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.012 local terms energy: -153.535109 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.502 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -535.478468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.699004 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.004 local terms energy: -143.806035 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -562.858963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269911 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.006 local terms energy: -157.064329 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.397 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -479.567585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015449 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -142.571 Base-Backbone interact. energy: 0.935 local terms energy: -129.343368 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 21.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -473.952311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.952311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191887 (E_RNA) where: Base-Base interactions energy: -347.164 where: short stacking energy: -128.394 Base-Backbone interact. energy: 1.628 local terms energy: -130.655569 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -604.376672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.376672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397942 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.230390 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.452 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: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -598.379790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627317 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.009 local terms energy: -162.945330 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -48.777 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -600.157601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.157601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567902 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -166.765843 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.404 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.960552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362864 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.245 local terms energy: -152.287704 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -579.464613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593375 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.008 local terms energy: -141.207315 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.129 (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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -554.684530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528494 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.160 local terms energy: -142.767897 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -544.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935337 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.003 local terms energy: -138.541591 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.091 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -489.717556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.717556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.821513 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.001 local terms energy: -133.759274 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 21.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -555.488896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785831 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.240 local terms energy: -145.955142 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -492.351496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.898097 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -143.629 Base-Backbone interact. energy: 1.881 local terms energy: -119.063374 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -597.554089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856024 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.005 local terms energy: -165.539249 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -47.828 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -606.709487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854919 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.122 local terms energy: -166.698748 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.436 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -596.650672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805646 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -163.440781 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -51.762 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: 302 Temperature: 1.050000 Total energy: -589.684368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.684368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033402 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.005 local terms energy: -157.295312 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -50.694 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: 302 Temperature: 1.100000 Total energy: -576.300036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.603542 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.002 local terms energy: -150.151276 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -558.720972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.190705 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.001 local terms energy: -142.735715 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -48.849 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -552.357020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523875 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.177 local terms energy: -132.645686 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -45.555 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -479.667048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.667048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933463 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.110 local terms energy: -125.898107 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 23.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -499.212166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674726 (E_RNA) where: Base-Base interactions energy: -372.999 where: short stacking energy: -138.691 Base-Backbone interact. energy: 2.113 local terms energy: -129.788596 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -542.681326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.171348 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.239 local terms energy: -135.050343 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -46.668 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -591.733507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866617 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.124 local terms energy: -151.460033 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.290561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472003 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.002 local terms energy: -167.215944 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.922 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -599.070688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.070688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273252 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -166.316 Base-Backbone interact. energy: 0.031 local terms energy: -162.272011 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.541 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: 303 Temperature: 1.050000 Total energy: -585.268192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318656 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.006 local terms energy: -154.684761 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -582.199202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718778 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.007 local terms energy: -152.060908 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -567.134865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.134865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736709 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.292 local terms energy: -146.153569 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -50.117 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -557.401603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601283 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.002 local terms energy: -138.906288 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -487.656701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.656701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329623 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -136.152 Base-Backbone interact. energy: 0.230 local terms energy: -133.756012 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -486.616158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.234557 (E_RNA) where: Base-Base interactions energy: -371.705 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.005 local terms energy: -134.524770 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 19.618 (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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -549.224706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363628 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -154.988 Base-Backbone interact. energy: 0.081 local terms energy: -140.311919 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -44.637 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -613.612052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.713560 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -174.784343 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.643 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -590.520750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609320 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.045 local terms energy: -152.645489 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.008215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127408 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.001 local terms energy: -151.185822 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -589.511939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080649 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.005 local terms energy: -154.939377 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -577.486191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783508 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.006 local terms energy: -157.188710 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -565.646898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040847 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.014 local terms energy: -152.462141 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -568.009415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952640 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.004 local terms energy: -141.229091 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -508.736381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.736381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.770037 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -149.173 Base-Backbone interact. energy: 1.427 local terms energy: -126.163349 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -552.104453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.104453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405649 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.001 local terms energy: -140.757353 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -47.471 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -472.122005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.122005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884393 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -137.820 Base-Backbone interact. energy: -0.647 local terms energy: -129.647511 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 23.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.880947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.968452 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.000 local terms energy: -169.558428 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.413 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -599.552209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.552209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.788440 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.011 local terms energy: -166.950226 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -584.591937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.087189 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.004 local terms energy: -157.683525 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -592.074282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.162005 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.615 local terms energy: -147.866114 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.491 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -575.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166635 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.002 local terms energy: -155.243781 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -571.620426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898290 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.636 local terms energy: -155.915321 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.109 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -565.093130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362358 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.003 local terms energy: -154.594587 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.829 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -550.064406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234290 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.004 local terms energy: -145.892968 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -493.037876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.037876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006635 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.059 local terms energy: -122.295408 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -455.117260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.117260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.563179 (E_RNA) where: Base-Base interactions energy: -355.289 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.002 local terms energy: -119.429154 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 19.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.694817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.807652 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.212 local terms energy: -162.172352 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.333 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -600.717493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.717493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777471 (E_RNA) where: Base-Base interactions energy: -436.027 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.001 local terms energy: -164.749581 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.121786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.121786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380775 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.000 local terms energy: -160.704408 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -584.118355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.118355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260572 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.010 local terms energy: -155.454905 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -570.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062833 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.015 local terms energy: -153.708357 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.915 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -575.964594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157544 (E_RNA) where: Base-Base interactions energy: -421.094 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.001 local terms energy: -155.063107 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -558.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327284 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.290 local terms energy: -143.135039 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -47.243 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -558.379538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586231 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.006 local terms energy: -135.575898 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.786 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -483.063859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.063859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.301334 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.003 local terms energy: -131.824785 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 23.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -478.294171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.294171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.981629 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -144.647 Base-Backbone interact. energy: 2.631 local terms energy: -117.627034 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -605.045890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226528 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.000 local terms energy: -169.938089 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -598.627913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689722 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -166.514672 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.011786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.011786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392336 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.163 local terms energy: -167.831689 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.163 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.804605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968250 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.004 local terms energy: -157.826253 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -47.307 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: 307 Temperature: 1.100000 Total energy: -572.959247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144742 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.001 local terms energy: -153.728782 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -570.789407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.789407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037090 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.411 local terms energy: -147.904038 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -47.305 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -558.239123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.239123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466963 (E_RNA) where: Base-Base interactions energy: -406.907 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.001 local terms energy: -151.559294 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.578 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -572.354195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.354195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459757 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.006 local terms energy: -149.860826 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -47.792 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -482.579854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.579854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.587054 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.136 local terms energy: -129.626763 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 20.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -475.102959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.102959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.932655 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -136.096 Base-Backbone interact. energy: -1.121 local terms energy: -135.538666 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 12.830 (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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -600.486972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.486972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.701445 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.582 local terms energy: -170.172685 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -589.051831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202572 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.001 local terms energy: -153.062462 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.106 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -590.166138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276529 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.002 local terms energy: -162.100629 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.175 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -587.318431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540899 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.001 local terms energy: -159.972589 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -51.378 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: 308 Temperature: 1.100000 Total energy: -583.590664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.590664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031505 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.241 local terms energy: -156.881267 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.600959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005526 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.001 local terms energy: -148.836439 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -566.188304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.652081 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -156.480 Base-Backbone interact. energy: 4.435 local terms energy: -147.241011 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -561.530251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596051 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.000 local terms energy: -146.636720 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.181 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -506.283487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.283487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.053303 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -144.060 Base-Backbone interact. energy: -1.178 local terms energy: -136.986981 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -482.433405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.433405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.475091 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.022 local terms energy: -133.060420 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 22.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.964739 (E_RNA) where: Base-Base interactions energy: -450.448 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.003 local terms energy: -160.513776 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -590.950518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080569 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.014 local terms energy: -161.807155 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -587.432437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574535 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.125 local terms energy: -162.640332 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.046 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -597.379718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748535 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.005 local terms energy: -159.126691 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -581.953873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233048 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.007 local terms energy: -158.874453 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.104 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -572.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759981 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.286 local terms energy: -145.693501 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.898073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.898073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092837 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.239 local terms energy: -151.481282 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.801878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.121568 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.001 local terms energy: -149.674632 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.814 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -555.925794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549582 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.001 local terms energy: -145.507790 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -481.199869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.199869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.772728 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -144.694 Base-Backbone interact. energy: -0.040 local terms energy: -135.325601 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 22.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.933263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957371 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.002 local terms energy: -166.508921 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -611.491529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.491529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527312 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.002 local terms energy: -168.967154 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.367540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590288 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.008 local terms energy: -155.817577 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -587.937408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296046 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.004 local terms energy: -155.630980 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -51.191 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -584.327652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558880 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.008 local terms energy: -160.362194 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.628 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: 310 Temperature: 1.150000 Total energy: -586.145690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391083 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.007 local terms energy: -162.502321 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -48.581 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -573.181709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346029 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.021 local terms energy: -156.212088 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -564.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844031 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -142.258977 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -557.933727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.077480 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -155.101 Base-Backbone interact. energy: 1.861 local terms energy: -144.421504 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.659 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -469.012849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.012849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.773990 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.011 local terms energy: -136.190007 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 22.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -606.686823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.686823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980281 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.004 local terms energy: -162.401578 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.069 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -604.861286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040736 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -171.114949 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -587.230467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366416 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.004 local terms energy: -154.626405 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -589.228651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561807 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.004 local terms energy: -163.020105 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.909 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: 311 Temperature: 1.100000 Total energy: -585.946779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.946779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246762 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.186 local terms energy: -159.597233 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.481 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -578.054982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351739 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -151.595141 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -51.487 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -573.485646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940901 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.008 local terms energy: -159.387214 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.362 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -557.083960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816050 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.004 local terms energy: -153.263002 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -549.762265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128287 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.003 local terms energy: -144.234851 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -470.044258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.044258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.692804 (E_RNA) where: Base-Base interactions energy: -364.879 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.020 local terms energy: -128.794031 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 23.649 (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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -602.891983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069505 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.000 local terms energy: -164.156709 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.389 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.300219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416287 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.001 local terms energy: -165.051740 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -596.435198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679905 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.005 local terms energy: -164.886501 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -586.677914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759812 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.837 local terms energy: -159.003546 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.860041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110401 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.000 local terms energy: -149.312540 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.550 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -577.187371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.279198 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.003 local terms energy: -157.028668 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -568.586588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969610 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.002 local terms energy: -154.642435 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.652 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -569.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119843 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.008 local terms energy: -158.212386 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -553.758279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.375722 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.000 local terms energy: -141.781710 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.617 (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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -480.168783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.168783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.886179 (E_RNA) where: Base-Base interactions energy: -369.271 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.585 local terms energy: -135.074249 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 23.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -603.733280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041015 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.002 local terms energy: -161.909587 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.475 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -608.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047195 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.002 local terms energy: -168.816761 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -595.555129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789429 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.047 local terms energy: -156.883420 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -592.796027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055072 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.038 local terms energy: -167.381009 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -576.263588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492363 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.004 local terms energy: -159.142871 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -580.921018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008749 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.001 local terms energy: -157.586103 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -575.140326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.140326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444999 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.301 local terms energy: -151.876995 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.814 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -568.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820397 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.001 local terms energy: -150.910286 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.489 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -556.737416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.737416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097028 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.043 local terms energy: -134.993565 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -49.258 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -478.235835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.235835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692055 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.006 local terms energy: -127.144674 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 23.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.035291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083404 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.085615 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -603.148779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.395701 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.000 local terms energy: -166.187644 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -592.103844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597957 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.002 local terms energy: -158.627929 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.486 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: 314 Temperature: 1.050000 Total energy: -597.900428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370964 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.007 local terms energy: -161.691468 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -53.502 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -576.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355599 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.289 local terms energy: -151.900276 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.788 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.549493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142409 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -163.896578 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -571.434575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.660406 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.007 local terms energy: -151.639857 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.894 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -565.485039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.485039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987173 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.003 local terms energy: -153.549263 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -488.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.253640 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.907 local terms energy: -134.317113 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 23.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -551.960092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.294233 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.008 local terms energy: -145.062552 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -49.005 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -613.669888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.669888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968544 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.122 local terms energy: -172.224091 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -598.672592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950946 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.006 local terms energy: -159.273353 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -52.130 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -591.934791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186183 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.001 local terms energy: -168.163761 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -50.274 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -578.458925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150676 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.122 local terms energy: -157.616139 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -578.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886741 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.113 local terms energy: -157.939636 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -576.670951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250243 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.002 local terms energy: -153.353987 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.898 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -560.847576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.847576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413511 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.281 local terms energy: -143.941323 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -564.742518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064361 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.813 local terms energy: -147.764993 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -495.554529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.554529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231655 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.050 local terms energy: -125.017285 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 22.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -546.247950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.247950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607675 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.000 local terms energy: -145.496335 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.084 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.216982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.216982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290047 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.000 local terms energy: -165.851303 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -615.335526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.335526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.550909 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.041 local terms energy: -173.910739 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -51.389 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -599.549122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801894 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.632534 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.555381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.895016 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.003 local terms energy: -158.204011 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.069 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193401 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.000 local terms energy: -153.978530 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.674338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082926 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.002 local terms energy: -151.383649 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -568.489171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014708 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.658192 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.063 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -568.522483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866131 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.039 local terms energy: -151.951470 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -51.228 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -560.550424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640662 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.008 local terms energy: -143.767893 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -49.718 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -484.742646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.742646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190273 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.076 local terms energy: -133.909295 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 22.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.705627 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.004 local terms energy: -163.665448 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -598.758008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.758008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047803 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.009 local terms energy: -169.575115 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -600.191611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418118 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.045 local terms energy: -163.828648 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -582.451442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.451442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991450 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.009 local terms energy: -160.904334 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.224 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -587.603187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112171 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.161 local terms energy: -163.074307 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.741 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -580.792820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871422 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.002 local terms energy: -156.350226 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -52.521 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -565.775928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875080 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.001 local terms energy: -147.568579 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.134 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -560.520401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735293 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.245 local terms energy: -145.463591 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -46.464 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -567.882185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337857 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.021 local terms energy: -149.290164 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.321 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -480.196576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.402559 (E_RNA) where: Base-Base interactions energy: -373.208 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.008 local terms energy: -129.288115 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 22.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.446031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642780 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.211 local terms energy: -162.361934 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.114 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -597.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002492 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.001 local terms energy: -156.869188 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.323 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -587.887796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.178770 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.042 local terms energy: -157.696035 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -597.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.745450 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -166.595719 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -574.373856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523570 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -140.760566 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -51.041 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -579.264369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.264369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.538615 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -148.927699 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -573.101169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700065 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.007 local terms energy: -161.272171 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -563.813601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010309 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.000 local terms energy: -148.380791 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.413 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -559.422574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.422574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622296 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.916543 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.789 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -506.055393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.618344 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.618 local terms energy: -152.195840 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 20.563 (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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -620.354041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.354041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.438993 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.001 local terms energy: -171.093655 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.541 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -603.004072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181004 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.124 local terms energy: -163.173800 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -593.970868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289289 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.122 local terms energy: -165.416471 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.391621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994688 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.160 local terms energy: -155.417014 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.199 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -594.682508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.682508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826966 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.012 local terms energy: -161.370279 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.176 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -576.611380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.010421 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.006 local terms energy: -153.375001 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -46.876 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -571.634132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.075244 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.000 local terms energy: -157.055025 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.450 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -553.431877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.982959 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.005 local terms energy: -143.288659 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -555.012127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.012127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270738 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.123 local terms energy: -132.190832 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.595 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -498.469489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.469489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.111869 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.127 local terms energy: -136.524096 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 23.642 (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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.748734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858233 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.001 local terms energy: -166.574519 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -603.830812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.830812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994649 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.001 local terms energy: -167.583754 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -590.359056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561192 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.005 local terms energy: -157.122336 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -587.560247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794859 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.002 local terms energy: -152.773327 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.768877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133257 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.002 local terms energy: -148.334916 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -568.635156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104272 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.000 local terms energy: -144.322621 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -580.548139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600325 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.003 local terms energy: -154.506184 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.094 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -564.044913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422226 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.000 local terms energy: -151.630833 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.829 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -546.689062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978162 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -151.270 Base-Backbone interact. energy: 0.191 local terms energy: -135.476645 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.551 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -495.054649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.054649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.871261 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.393 local terms energy: -144.159760 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 22.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -605.513928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.683626 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.135707 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -596.102204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536825 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.001 local terms energy: -165.715226 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.972 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -595.717597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784523 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.578 local terms energy: -152.466347 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -51.921 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -583.776583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832676 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.014 local terms energy: -150.809412 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -577.899600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127235 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.001 local terms energy: -149.538812 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -566.538743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.538743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853286 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.048 local terms energy: -138.915345 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -580.124223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.124223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141598 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -153.409094 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -550.451090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.451090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611455 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -134.974755 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -44.881 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -549.049827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988050 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.183 local terms energy: -142.782034 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -497.302989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.302989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.858501 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.008 local terms energy: -146.395481 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 21.556 (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: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -605.906343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.906343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047024 (E_RNA) where: Base-Base interactions energy: -441.988 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -164.058256 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.900 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -602.186621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342710 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.001 local terms energy: -163.731469 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -593.335890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.335890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554078 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.525067 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -585.710360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770312 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.003 local terms energy: -158.183435 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -577.762773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848898 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.002 local terms energy: -148.957403 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.833 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -577.979901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.144484 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.041 local terms energy: -155.879570 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -569.095845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216112 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.008 local terms energy: -144.253450 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.667 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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -556.439403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.668063 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.017 local terms energy: -147.809819 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.770 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -552.455803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739293 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.001 local terms energy: -141.235581 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -500.807316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.413151 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.013 local terms energy: -147.734825 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 24.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.042608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.042608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527180 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.045 local terms energy: -165.942406 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -601.334842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575381 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.082 local terms energy: -162.893283 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.836 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -596.441979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661486 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.000 local terms energy: -155.137149 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -46.655 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: 323 Temperature: 1.050000 Total energy: -582.943676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038835 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.003 local terms energy: -154.087207 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -581.977654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.254951 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.280 local terms energy: -152.086292 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -45.912 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -579.458165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504361 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.009 local terms energy: -151.891602 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -48.609 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -574.754432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.012349 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.008 local terms energy: -148.241314 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.007 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -563.015908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243834 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.894290 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.189 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: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -534.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.887046 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.019 local terms energy: -138.691598 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -45.636 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -501.662873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.662873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.546452 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -148.325 Base-Backbone interact. energy: 0.259 local terms energy: -146.416724 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 22.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -602.439920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719156 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.123 local terms energy: -162.730427 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -603.170962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.170962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205525 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -172.933 Base-Backbone interact. energy: 0.541 local terms energy: -158.828460 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -587.325172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.325172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744374 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.004 local terms energy: -160.562918 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.563289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880686 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.001 local terms energy: -161.907917 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -580.733271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.733271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.811991 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.004 local terms energy: -149.704446 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -575.852461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150358 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.006 local terms energy: -157.756666 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -562.923197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.191361 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.823734 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.810 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -547.423063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.423063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640345 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.007 local terms energy: -140.214570 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -48.319 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: 324 Temperature: 1.300000 Total energy: -483.030644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.980504 (E_RNA) where: Base-Base interactions energy: -377.848 where: short stacking energy: -141.547 Base-Backbone interact. energy: 0.341 local terms energy: -127.473849 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 21.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -543.421169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617370 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.002 local terms energy: -136.045278 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -604.231205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460711 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.005 local terms energy: -159.541746 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -49.839 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: 325 Temperature: 0.950000 Total energy: -592.956046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270120 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.001 local terms energy: -158.216426 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.935 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -593.928970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077685 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.327785 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -52.097 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -589.849940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981678 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.042 local terms energy: -154.741703 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.805 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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.817769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109885 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.009 local terms energy: -158.173395 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -48.581 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: 325 Temperature: 1.150000 Total energy: -569.345233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.345233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464002 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.002 local terms energy: -155.919501 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.904836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.378230 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.006 local terms energy: -159.488572 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.128 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -552.160465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.790990 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.168 local terms energy: -152.252923 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -488.802254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.802254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.340557 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.003 local terms energy: -122.272668 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 21.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -544.373924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061002 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.157 local terms energy: -141.428053 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -601.906781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.947123 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.001 local terms energy: -159.200873 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.690 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -607.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356982 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.125 local terms energy: -170.002485 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -590.356955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779846 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -162.646832 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.930418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.930418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290334 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.130 local terms energy: -162.512256 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.570 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -589.848750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242379 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.126 local terms energy: -155.035823 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -572.623612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790259 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.010 local terms energy: -141.317141 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.357 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -571.874448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342945 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.001 local terms energy: -157.304846 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -565.166409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299751 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.002 local terms energy: -147.717312 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -44.533 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -548.836688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209214 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.592 local terms energy: -132.213227 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -469.932479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086986 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -127.454 Base-Backbone interact. energy: -0.024 local terms energy: -138.464639 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 20.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -598.047039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118632 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.000 local terms energy: -161.925193 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -605.240276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.240276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488314 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.003 local terms energy: -170.151798 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -601.281072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.644443 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.002 local terms energy: -162.285864 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691933 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.000 local terms energy: -165.369058 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -582.449466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589016 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.001 local terms energy: -149.583158 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -47.331 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -586.195072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447389 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.002 local terms energy: -157.202708 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.739472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.261310 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.007 local terms energy: -144.360084 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.667 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -543.677096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.677096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126806 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.004 local terms energy: -135.922752 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -557.520758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100036 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.101 local terms energy: -149.657106 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -467.198827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.198827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960771 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -134.248 Base-Backbone interact. energy: 3.585 local terms energy: -124.343319 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 23.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.084963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.344003 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.000 local terms energy: -171.651637 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -50.960 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -601.068212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333557 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.003 local terms energy: -157.662857 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.902 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: 328 Temperature: 1.000000 Total energy: -601.679653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876325 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.280 local terms energy: -162.554575 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -598.337279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.580433 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.006 local terms energy: -163.441538 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.367 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -584.528034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920121 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.002 local terms energy: -155.564618 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -579.156423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311175 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.001 local terms energy: -148.006387 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -563.266249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.266249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746807 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.002 local terms energy: -143.034937 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -49.677 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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -534.962248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690256 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.001 local terms energy: -134.770143 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -558.703097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.270574 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.002 local terms energy: -145.524690 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -47.112 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -496.111430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.111430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.897207 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -137.398 Base-Backbone interact. energy: 0.239 local terms energy: -147.859290 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 18.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -595.484287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.484287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956282 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.015 local terms energy: -159.441834 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -606.199363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.199363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613631 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.300604 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.182 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -598.012194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367342 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.239 local terms energy: -156.516131 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -588.954625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127087 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.590 local terms energy: -155.081880 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.978 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: 329 Temperature: 1.100000 Total energy: -587.233585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546670 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.238 local terms energy: -157.115966 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -574.108515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315749 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.225 local terms energy: -149.718922 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.811 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: 329 Temperature: 1.200000 Total energy: -575.086587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574728 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.313 local terms energy: -152.981471 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -562.806968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301697 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.001 local terms energy: -147.760632 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -47.364 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -516.664607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.664607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231341 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.009 local terms energy: -129.812822 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -491.498967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.498967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.935422 (E_RNA) where: Base-Base interactions energy: -378.952 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.077 local terms energy: -134.906529 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 22.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.690755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114152 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.000 local terms energy: -163.902700 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -53.102 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.393577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640582 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -160.749054 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.323755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447801 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.045 local terms energy: -161.268082 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -579.720002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407306 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.003 local terms energy: -155.359253 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.980076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376485 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.291 local terms energy: -147.820952 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -569.689861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041259 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.239 local terms energy: -155.324466 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -566.346912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333474 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -148.706490 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -558.681898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767427 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.005 local terms energy: -144.249666 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -49.035 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -530.190703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.265904 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -147.531 Base-Backbone interact. energy: -0.130 local terms energy: -124.256498 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -498.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.815922 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.299 local terms energy: -146.182426 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 21.403 (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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -614.433041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.433041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.554682 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -165.753983 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -612.818494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.818494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067519 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.002 local terms energy: -174.882789 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -583.406348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.621319 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.166 local terms energy: -158.034719 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.783842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007543 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.004 local terms energy: -159.058060 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.042 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -581.756573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930435 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.001 local terms energy: -147.922622 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -568.545866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042274 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.002 local terms energy: -147.976733 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -558.619239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064506 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.001 local terms energy: -138.089345 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -550.478464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695082 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.003 local terms energy: -149.040897 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -562.654547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974191 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.001 local terms energy: -143.853164 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -488.910781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843831 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.228 local terms energy: -140.331123 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 20.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.718001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.870967 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.000 local terms energy: -162.244711 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -592.032781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312506 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.244 local terms energy: -163.748299 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -48.997 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: 332 Temperature: 1.000000 Total energy: -587.216514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413781 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.123 local terms energy: -155.753901 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -591.694136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063701 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.035 local terms energy: -156.683508 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -50.967 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -585.524847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773692 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.497338 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -563.061531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.439829 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.000 local terms energy: -154.155966 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -547.871752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285904 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.002 local terms energy: -134.176467 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -45.927 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -539.957702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.957702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383062 (E_RNA) where: Base-Base interactions energy: -399.628 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.001 local terms energy: -140.753897 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -43.698 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -564.528139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801976 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.001 local terms energy: -142.455916 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -486.607048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.607048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.550267 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -146.497 Base-Backbone interact. energy: 1.831 local terms energy: -146.939735 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 22.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -616.690326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.690326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.010798 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.001 local terms energy: -174.063953 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -589.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179052 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.587 local terms energy: -153.046674 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -588.209750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326144 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.009 local terms energy: -154.439590 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.914 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -589.936888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160743 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.217 local terms energy: -157.080349 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -48.456 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -572.182700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474413 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.002 local terms energy: -147.980575 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.502 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -559.503186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778498 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.002 local terms energy: -139.232282 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -45.966 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -559.208149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561037 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -131.225300 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -565.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570199 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.042 local terms energy: -150.002778 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -50.783 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -536.161751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.478146 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.008 local terms energy: -138.039954 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.431 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -479.743195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.743195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.185825 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -133.326 Base-Backbone interact. energy: 1.059 local terms energy: -135.134875 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 18.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -612.766479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.899045 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.041 local terms energy: -170.718201 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -589.515486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839223 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.004 local terms energy: -149.866422 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -602.157532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.157532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368676 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.003 local terms energy: -158.569415 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -47.587 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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.670429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898788 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.238 local terms energy: -165.962330 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.874 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -568.184183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436016 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.287 local terms energy: -148.891055 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -564.365365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.365365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693590 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.004 local terms energy: -157.264254 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.474 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -568.529796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836787 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.002 local terms energy: -148.915156 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.250 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -569.122588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384682 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.002 local terms energy: -151.047566 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -536.423351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.637262 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.024 local terms energy: -130.990160 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -458.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.848752 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -129.766 Base-Backbone interact. energy: 0.532 local terms energy: -131.305481 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 26.275 (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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.643215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.643215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.714051 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.001 local terms energy: -169.707398 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -52.818 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -602.114792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335839 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.000 local terms energy: -166.128568 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -589.993472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.993472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577428 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.043 local terms energy: -164.068267 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -584.881447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125741 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.026 local terms energy: -161.560744 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.709 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.036507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431670 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.002 local terms energy: -156.924907 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -557.337620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.337620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079473 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.158 local terms energy: -142.455611 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -45.971 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: 335 Temperature: 1.200000 Total energy: -573.458636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.906047 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.073 local terms energy: -152.917857 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -551.893387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091739 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.002 local terms energy: -143.144385 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -519.723535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.723535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091779 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.001 local terms energy: -119.477339 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -48.463 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -463.643052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.643052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.217486 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.054 local terms energy: -137.295746 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 23.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -608.419314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487402 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.156 local terms energy: -167.322924 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415031 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -166.208 Base-Backbone interact. energy: 0.548 local terms energy: -164.962730 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.102840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601292 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.000 local terms energy: -167.100066 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -578.347333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591451 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.044 local terms energy: -157.179332 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.947 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550983 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.003 local terms energy: -160.289852 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -563.787446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283531 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.174 local terms energy: -149.627494 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -564.694067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635547 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -146.103553 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -561.227104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.227104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049671 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.305 local terms energy: -155.525201 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -528.236490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635168 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.059 local terms energy: -125.103073 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -48.171 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -464.254579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.856868 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.329 local terms energy: -132.669772 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 23.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -608.554856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.554856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.654160 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.001 local terms energy: -170.601458 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.601773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.719336 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.238 local terms energy: -162.158320 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -600.646253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849136 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.001 local terms energy: -165.166904 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -588.570614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.570614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050937 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.022 local terms energy: -156.858273 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.410 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.335066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856146 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.135 local terms energy: -154.233618 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -573.724196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987030 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.282 local terms energy: -154.397015 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -556.490603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.490603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853030 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.002 local terms energy: -148.159346 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.404 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: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -549.547735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.547735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109681 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.451 local terms energy: -145.483092 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -48.038 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -551.894838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.000919 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.000 local terms energy: -140.716340 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -443.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.534040 (E_RNA) where: Base-Base interactions energy: -346.605 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.073 local terms energy: -119.798959 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 21.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.418219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524158 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -171.434231 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.405 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -604.883897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344081 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.000 local terms energy: -170.957923 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.273441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377865 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.002 local terms energy: -168.934173 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -587.836654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185940 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.044 local terms energy: -153.057563 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.323 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: 338 Temperature: 1.100000 Total energy: -580.175277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605563 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -155.376747 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -573.184480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402539 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.006 local terms energy: -147.376833 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.506 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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -569.530206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.530206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.772073 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.001 local terms energy: -147.485861 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -49.643 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -560.448002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744829 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.002 local terms energy: -143.349756 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -538.539330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.539330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.050066 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.004 local terms energy: -141.163767 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -469.261360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.261360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.367265 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.097 local terms energy: -114.622958 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 21.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -602.652903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947740 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.007 local terms energy: -167.441050 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -599.641369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077821 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -171.337400 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.607 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -585.830555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.899604 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -157.356600 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -581.280886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428755 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.008 local terms energy: -157.166440 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.388 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -583.184335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.184335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387741 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.006 local terms energy: -157.907790 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -50.734 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -577.643995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.643995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155958 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.753 local terms energy: -161.194724 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -563.972872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.204374 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.002 local terms energy: -146.897517 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.345 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -553.645356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757670 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.165 local terms energy: -143.529033 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -48.066 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -529.997323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712839 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.045 local terms energy: -133.506638 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -45.382 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -461.926361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.666942 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.126 local terms energy: -120.929920 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 21.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.561106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.622421 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.041 local terms energy: -163.537528 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -600.698545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912984 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.817 local terms energy: -163.360476 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.975 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: 340 Temperature: 1.000000 Total energy: -594.494335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.494335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.585640 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.003 local terms energy: -157.979507 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.985 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -580.399223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.717640 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -149.837211 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -588.240126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488037 (E_RNA) where: Base-Base interactions energy: -428.340 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.147521 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.305 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -579.694661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072421 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.110249 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -554.645076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.645076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843708 (E_RNA) where: Base-Base interactions energy: -403.287 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.242 local terms energy: -151.314715 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -48.252 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -544.871069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.871069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344653 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.014 local terms energy: -143.432109 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -44.888 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -479.697756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262135 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -140.002 Base-Backbone interact. energy: 0.045 local terms energy: -129.815238 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 22.564 (S_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: 340 Temperature: 1.350000 Total energy: -543.496655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809739 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.001 local terms energy: -135.464664 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -47.033 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -596.925788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320849 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.005 local terms energy: -155.831500 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.176 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.244906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.741550 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -169.879053 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -594.764159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956647 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.000 local terms energy: -159.770889 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -588.082208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239991 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.005 local terms energy: -154.662116 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.389 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: 341 Temperature: 1.100000 Total energy: -587.489803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996514 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.000 local terms energy: -151.449120 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -578.109812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643925 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.002 local terms energy: -151.448113 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -573.607450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866162 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.002 local terms energy: -154.090187 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.158 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -548.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.885778 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.005 local terms energy: -147.362558 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.937 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -474.829420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.829420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065583 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.009 local terms energy: -139.928461 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 22.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -550.663919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.801626 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.002 local terms energy: -140.224374 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -46.415 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -602.731971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853324 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.002 local terms energy: -164.450494 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -590.955714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.022686 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.048 local terms energy: -155.828091 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -595.111494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.111494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.300396 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.046 local terms energy: -154.992444 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -49.914 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: 342 Temperature: 1.050000 Total energy: -583.844676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.844676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296641 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.006 local terms energy: -154.435252 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -589.584869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.760128 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.006 local terms energy: -155.166042 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -49.811 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -593.001722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133343 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.001 local terms energy: -156.112239 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -553.684884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475713 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.000 local terms energy: -151.214303 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.189 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -560.489181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995935 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.049 local terms energy: -141.502382 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -548.435288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018661 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.124 local terms energy: -134.498685 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -45.451 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -464.028091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.028091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.041421 (E_RNA) where: Base-Base interactions energy: -357.297 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.011 local terms energy: -127.733719 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 21.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -603.954119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226168 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.002 local terms energy: -160.311316 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.884 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.540039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852221 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.001 local terms energy: -160.743263 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -587.331615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.518030 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.639 local terms energy: -156.662124 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.786 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: 343 Temperature: 1.050000 Total energy: -589.870919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270638 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.001 local terms energy: -158.478121 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -584.695952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743847 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -154.637560 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.578 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -571.187357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524393 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.002 local terms energy: -145.056506 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.677 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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -561.207830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.207830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765913 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.042 local terms energy: -144.712932 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -550.456808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029436 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.002 local terms energy: -136.476871 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.394 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -556.354352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022382 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.123 local terms energy: -146.890688 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -459.201982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.201982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.994618 (E_RNA) where: Base-Base interactions energy: -348.879 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.068 local terms energy: -132.047347 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 21.793 (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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.693508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936561 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.002 local terms energy: -165.943722 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -608.967861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.185735 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.006 local terms energy: -166.961229 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.561 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.671434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.815100 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.002 local terms energy: -154.572421 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -589.200958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417125 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.001 local terms energy: -164.426434 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -593.219465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429951 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.002 local terms energy: -165.345964 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -563.249661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.249661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823783 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.166 local terms energy: -150.366282 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.667429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.667429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.060816 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.015 local terms energy: -155.481344 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -558.749054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.749054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905044 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.004 local terms energy: -139.908829 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.792 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -553.853897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.169951 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.002 local terms energy: -141.820909 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -47.563 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -467.279884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.750505 (E_RNA) where: Base-Base interactions energy: -359.751 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.100 local terms energy: -128.899196 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 21.471 (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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -608.282184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397322 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.292 local terms energy: -168.010065 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -52.198 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: 345 Temperature: 0.950000 Total energy: -596.632768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856768 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.000 local terms energy: -157.047426 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -584.408237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.408237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536241 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.001 local terms energy: -150.082502 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.680 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: 345 Temperature: 1.050000 Total energy: -586.997126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.997126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119819 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.032 local terms energy: -147.557258 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -577.602779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935866 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.001 local terms energy: -144.486341 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.876 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -579.221085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582844 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.007 local terms energy: -169.229161 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.449 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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -558.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.410173 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.002 local terms energy: -148.081186 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -570.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822558 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.004 local terms energy: -148.203727 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -52.805 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -548.340461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780248 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.002 local terms energy: -146.910099 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.860 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -483.954490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.954490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322577 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.003 local terms energy: -130.171899 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 20.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.563068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921623 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.000 local terms energy: -166.107682 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -591.249890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.249890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541407 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.000 local terms energy: -157.537403 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.162 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -591.734897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107707 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.002 local terms energy: -165.391910 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -575.051092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426267 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.002 local terms energy: -156.947652 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -577.221395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.221395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646173 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.000 local terms energy: -148.592178 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -568.598429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850417 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.001 local terms energy: -144.695539 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -569.832744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.397470 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.281 local terms energy: -151.980646 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -568.891009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508948 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.003 local terms energy: -152.773330 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -49.061 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -543.385589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.385589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849598 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.004 local terms energy: -145.994370 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -47.455 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -460.991034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.991034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.207112 (E_RNA) where: Base-Base interactions energy: -351.447 where: short stacking energy: -133.885 Base-Backbone interact. energy: 1.176 local terms energy: -132.671105 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 20.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.485628 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -172.530607 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.359150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658995 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.367 local terms energy: -162.204702 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.839121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886876 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.758090 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -583.030985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197719 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.002 local terms energy: -157.735884 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.231 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -589.307568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.307568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725182 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.043 local terms energy: -164.245453 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.704069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.013894 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.238 local terms energy: -142.789927 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -566.976486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.976486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.290236 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.081 local terms energy: -138.940152 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.050 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -553.963523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970463 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.001 local terms energy: -141.853964 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -44.862 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -554.334493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.832207 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -151.448 Base-Backbone interact. energy: 0.819 local terms energy: -153.091731 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -46.410 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -445.003629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.003629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.720815 (E_RNA) where: Base-Base interactions energy: -342.587 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.005 local terms energy: -122.710731 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 18.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -604.656222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.656222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754354 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.370087 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.421874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.761633 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.456647 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -588.968108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632487 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -156.504064 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.611 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: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -583.894989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.228225 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.001 local terms energy: -164.628285 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.594 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: 348 Temperature: 1.100000 Total energy: -577.318276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590859 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -150.794611 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.560165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.560165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967249 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.623 local terms energy: -161.247728 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.029 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -567.802109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899801 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.003 local terms energy: -138.683285 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -51.696 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -554.897595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067485 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.001 local terms energy: -141.366359 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -47.369 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -561.230335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489338 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.005 local terms energy: -147.605195 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.687 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -454.067226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.067226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.181814 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.567 local terms energy: -141.213431 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 22.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -602.815442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443364 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.000 local terms energy: -166.464166 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -52.024 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -589.968602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260033 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.003 local terms energy: -153.492458 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -596.004336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227154 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.003 local terms energy: -160.026676 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -586.819943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020424 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.295 local terms energy: -146.453423 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -566.245893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699036 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -160.632 Base-Backbone interact. energy: 1.959 local terms energy: -146.431447 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -575.299799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385068 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.002 local terms energy: -146.980813 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.587 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -570.793031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043072 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.001 local terms energy: -149.969394 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.582 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -556.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606654 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.289 local terms energy: -147.015960 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.832 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -558.612459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056828 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.003 local terms energy: -137.201495 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -457.155892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.155892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.586436 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -133.916 Base-Backbone interact. energy: 0.061 local terms energy: -133.603751 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 20.431 (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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.337481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641880 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.157 local terms energy: -172.588956 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.984 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -595.479522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.885619 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.001 local terms energy: -157.911126 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -587.256759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.601491 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.005 local terms energy: -150.528812 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.591 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -587.609205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881179 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.003 local terms energy: -155.410461 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -576.834712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112231 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.000 local terms energy: -163.174432 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -48.981 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -569.167957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423747 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.001 local terms energy: -131.730319 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -567.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972722 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.043 local terms energy: -145.469316 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.411 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: 350 Temperature: 1.250000 Total energy: -553.716546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885462 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.173 local terms energy: -139.341412 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -48.263 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -532.480367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.480367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669648 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.002 local terms energy: -125.101504 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -43.740 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -474.919248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.919248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.960137 (E_RNA) where: Base-Base interactions energy: -361.569 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.029 local terms energy: -133.361899 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 20.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.686658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.686658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793589 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.001 local terms energy: -164.817243 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.420 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -602.343353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.343353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443413 (E_RNA) where: Base-Base interactions energy: -444.014 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -158.429107 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.755 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -582.748272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.748272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889586 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.033 local terms energy: -150.473503 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -588.856756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937754 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.002 local terms energy: -165.585975 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.409 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -576.663655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765573 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -165.004 Base-Backbone interact. energy: 0.702 local terms energy: -146.052684 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -569.994228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419736 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.006 local terms energy: -156.269583 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -565.984064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271213 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.002 local terms energy: -143.157484 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.852 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: 351 Temperature: 1.250000 Total energy: -563.063274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269724 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.239 local terms energy: -141.680956 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -50.570 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -538.053941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127703 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.122 local terms energy: -143.806281 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -45.370 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -461.173611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.173611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.456040 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -136.876 Base-Backbone interact. energy: -0.034 local terms energy: -121.795895 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 21.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -615.103605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.103605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.417845 (E_RNA) where: Base-Base interactions energy: -448.760 where: short stacking energy: -173.668 Base-Backbone interact. energy: -0.001 local terms energy: -166.884095 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -599.023731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228628 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.000 local terms energy: -164.518883 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -585.259426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600504 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.239 local terms energy: -145.937070 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -46.235 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -581.537075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860831 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.003 local terms energy: -154.508413 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -49.806 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -583.254844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.534369 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.042 local terms energy: -154.379694 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.566 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: 352 Temperature: 1.150000 Total energy: -578.685751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804187 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.041 local terms energy: -154.032537 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.599 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -570.659414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785551 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.003 local terms energy: -145.243632 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -48.666 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -567.792821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.351098 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.001 local terms energy: -163.381431 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -548.553233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.991552 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.005 local terms energy: -138.303347 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.259 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -461.376513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.154608 (E_RNA) where: Base-Base interactions energy: -356.988 where: short stacking energy: -139.903 Base-Backbone interact. energy: 1.376 local terms energy: -127.113267 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 20.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790850 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.042 local terms energy: -166.624837 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -604.233928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.233928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.481236 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.002 local terms energy: -171.370927 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.033596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462059 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.001 local terms energy: -163.210466 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -588.618808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673486 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.001 local terms energy: -157.571812 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -582.120325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521233 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -151.172022 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -51.170 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -587.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259375 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.576 local terms energy: -158.093344 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.161 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -559.185067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544326 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -156.498 Base-Backbone interact. energy: 0.596 local terms energy: -147.548394 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -51.309 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -573.335378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757991 (E_RNA) where: Base-Base interactions energy: -422.519 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.003 local terms energy: -151.236446 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -52.337 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -534.861423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.861423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.315008 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.004 local terms energy: -118.832983 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -47.008 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -465.581547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.581547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.336965 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -140.159 Base-Backbone interact. energy: 2.683 local terms energy: -131.113552 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 26.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -610.085304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.306149 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.001 local terms energy: -165.264011 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -597.497661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576991 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.004 local terms energy: -158.714268 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.219 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: 354 Temperature: 1.000000 Total energy: -590.940445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335299 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -160.776981 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -596.354810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.960417 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.001 local terms energy: -165.057161 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -588.413010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622980 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.004 local terms energy: -162.145043 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -579.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503908 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.003 local terms energy: -149.171993 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.048 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -566.921487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143202 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -161.012 Base-Backbone interact. energy: 0.832 local terms energy: -145.529484 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -48.472 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -576.658257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206579 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.000 local terms energy: -155.832993 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -50.398 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -547.740090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.143029 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.245 local terms energy: -146.298182 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -48.069 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -457.118952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.118952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.833792 (E_RNA) where: Base-Base interactions energy: -341.895 where: short stacking energy: -124.977 Base-Backbone interact. energy: -0.019 local terms energy: -135.919746 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 20.715 (S_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: 355 Temperature: 0.900000 Total energy: -610.255784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533951 (E_RNA) where: Base-Base interactions energy: -445.086 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.167 local terms energy: -166.254212 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -591.099058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.099058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306087 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.002 local terms energy: -157.479435 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.559835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679890 (E_RNA) where: Base-Base interactions energy: -438.080 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.001 local terms energy: -147.599593 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743261 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -153.453368 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.911975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125283 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.003 local terms energy: -155.398684 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -48.092 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -558.388754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482573 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.015 local terms energy: -145.407098 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -45.817 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -567.882929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096452 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.620604 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -550.112981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418401 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.293 local terms energy: -140.052442 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -48.774 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -556.863529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261566 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.009 local terms energy: -143.857926 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -48.890 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -457.898805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.898805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071999 (E_RNA) where: Base-Base interactions energy: -357.899 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.595 local terms energy: -119.578112 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 20.173 (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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -609.195764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287548 (E_RNA) where: Base-Base interactions energy: -436.494 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.010 local terms energy: -172.783463 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -52.937 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: 356 Temperature: 0.950000 Total energy: -600.753088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843668 (E_RNA) where: Base-Base interactions energy: -446.469 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.042 local terms energy: -154.332258 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -51.924 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -594.777061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.059037 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.001 local terms energy: -158.267831 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.628989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880507 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.131 local terms energy: -154.406810 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -579.466411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608218 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.002 local terms energy: -155.364022 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -558.072709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207334 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.001 local terms energy: -143.987514 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.081 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -563.633836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.966712 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.001 local terms energy: -152.417765 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.043 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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -560.912124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.912124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494439 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.007 local terms energy: -138.442323 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.421 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -563.336917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556381 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -142.645404 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -48.386 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -463.100563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.100563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.659538 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.009 local terms energy: -131.842590 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 21.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -605.451857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.451857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653328 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.814 local terms energy: -164.291621 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.537242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782854 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.240 local terms energy: -158.979201 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -587.422653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661940 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.005 local terms energy: -150.677840 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -589.033463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129510 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.009 local terms energy: -160.186181 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.818053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937119 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.007 local terms energy: -150.719330 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -573.431468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683921 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.219 local terms energy: -148.935573 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -566.811285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931327 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.000 local terms energy: -153.598758 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.574 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -556.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018769 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.002 local terms energy: -152.499646 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.233 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -554.193047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639630 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.588 local terms energy: -146.544155 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -48.684 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -456.764705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.082858 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.046 local terms energy: -123.397635 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 18.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -606.763013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824251 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -159.436541 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.645 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -605.576036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.576036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.764660 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.002 local terms energy: -162.553827 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -592.143265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.143265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289382 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -157.608806 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.599 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -589.192609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492584 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.000 local terms energy: -155.935299 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.954 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: 358 Temperature: 1.100000 Total energy: -580.035663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303459 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.179 local terms energy: -152.185450 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -579.977289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181975 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.006 local terms energy: -154.750338 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -564.719826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001949 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -142.608071 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -49.080 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: 358 Temperature: 1.250000 Total energy: -570.619711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771026 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.280 local terms energy: -148.068064 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.920 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -543.210494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.210494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.643256 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.640 local terms energy: -144.625253 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -462.605536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.104594 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -142.101 Base-Backbone interact. energy: 0.201 local terms energy: -130.121432 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 22.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.493174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.638544 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.002 local terms energy: -169.528619 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -597.489930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695267 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.128 local terms energy: -159.251827 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -593.599183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.599183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607027 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.022 local terms energy: -157.320690 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -580.182504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409456 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -167.155 Base-Backbone interact. energy: 0.740 local terms energy: -146.605299 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -583.387985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.503392 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.000 local terms energy: -148.419371 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -578.532701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.532701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947897 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.123 local terms energy: -154.889747 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.079 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: 359 Temperature: 1.200000 Total energy: -570.052880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152227 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.001 local terms energy: -145.322949 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.300 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -562.692031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997736 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.002 local terms energy: -146.488582 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.827 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -540.593021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.593021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.181045 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.011 local terms energy: -132.621312 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -46.305 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -434.469637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.469637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.478730 (E_RNA) where: Base-Base interactions energy: -334.379 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.340 local terms energy: -127.915013 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 27.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.536138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.672730 (E_RNA) where: Base-Base interactions energy: -449.201 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.211 local terms energy: -156.260695 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.728 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -597.339787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525792 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.123 local terms energy: -162.816951 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.558 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -601.304846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592574 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.009 local terms energy: -168.491180 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -578.340284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515301 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.122 local terms energy: -154.832816 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -575.025510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509310 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.312 local terms energy: -154.877456 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -578.700490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983260 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.157 local terms energy: -153.128041 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.638 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -565.595068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165488 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.002 local terms energy: -156.720579 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -570.843065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472257 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.008 local terms energy: -148.879084 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.253 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: 360 Temperature: 1.300000 Total energy: -457.742152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.742152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.105576 (E_RNA) where: Base-Base interactions energy: -349.003 where: short stacking energy: -134.492 Base-Backbone interact. energy: -0.024 local terms energy: -136.315276 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 26.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -539.267907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256756 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.002 local terms energy: -149.996768 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -601.886487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038814 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.004 local terms energy: -162.420866 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.974 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: 361 Temperature: 0.950000 Total energy: -601.760790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105892 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.125 local terms energy: -169.499432 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -593.248716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498316 (E_RNA) where: Base-Base interactions energy: -441.239 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.001 local terms energy: -152.257499 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -588.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863347 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -151.101131 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -583.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182591 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.002 local terms energy: -168.839954 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -578.826860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404105 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.396661 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -556.988408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044251 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.596 local terms energy: -144.384415 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.773 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: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -564.997393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.997393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542439 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.002 local terms energy: -144.861354 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -446.838031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.838031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.265775 (E_RNA) where: Base-Base interactions energy: -348.213 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.457 local terms energy: -116.726289 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 18.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -551.050839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309654 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.004 local terms energy: -144.742591 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.099 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -605.232187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.232187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262402 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.043 local terms energy: -167.687698 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309361 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.003 local terms energy: -156.638815 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.944 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: 362 Temperature: 1.000000 Total energy: -601.079331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148578 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.256623 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -583.135056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181265 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.007 local terms energy: -152.816699 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -47.371 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -579.332569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562224 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.093 local terms energy: -150.310342 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.391 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -573.024245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381505 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.055 local terms energy: -156.103682 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -558.049898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290744 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.006 local terms energy: -142.682148 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -47.270 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: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -559.874267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394563 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.017 local terms energy: -144.860599 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -49.762 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: 362 Temperature: 1.300000 Total energy: -556.996725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009864 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.001 local terms energy: -148.304256 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -436.013245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.013245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.291775 (E_RNA) where: Base-Base interactions energy: -335.577 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.243 local terms energy: -123.472445 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 23.279 (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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.164646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.164646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181626 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.008 local terms energy: -165.525433 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011777 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.412 local terms energy: -161.122664 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -602.758919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.864964 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.005 local terms energy: -159.212938 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -595.341007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720916 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.008 local terms energy: -163.988805 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -574.296865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976374 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.002 local terms energy: -154.131199 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -569.528355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790534 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.722 local terms energy: -147.216084 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.930 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -560.225720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249815 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.016 local terms energy: -148.937917 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 1.024 (S_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: 363 Temperature: 1.250000 Total energy: -576.304579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790469 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.008 local terms energy: -158.994692 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -549.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139164 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.378 local terms energy: -145.890787 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -50.181 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -464.135636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.135636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429693 (E_RNA) where: Base-Base interactions energy: -349.452 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.373 local terms energy: -132.960445 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 18.294 (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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.750061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910892 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.041 local terms energy: -165.324956 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.508 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -597.104252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313302 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -162.332682 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.905 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -599.293039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353948 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.212 local terms energy: -161.309176 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.088273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519294 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.639933 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.776 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.643549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884233 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -149.660944 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -48.970 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.321165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845578 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.598449 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -573.514493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.001284 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.166 local terms energy: -158.815525 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -567.104352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496863 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.025 local terms energy: -154.536542 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.171 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -552.736441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330722 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.055 local terms energy: -142.783997 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -426.072666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.072666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.445722 (E_RNA) where: Base-Base interactions energy: -326.109 where: short stacking energy: -126.677 Base-Backbone interact. energy: 0.368 local terms energy: -126.705210 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 26.373 (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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.793484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.793484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903992 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.002 local terms energy: -164.084503 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -605.690966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.690966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943560 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.001 local terms energy: -161.208730 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -51.219 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.817684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040480 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -165.451 Base-Backbone interact. energy: 0.027 local terms energy: -160.292360 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.148303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314171 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.238 local terms energy: -164.304923 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.438 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -587.006585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164564 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.000 local terms energy: -149.526153 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.690 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -565.901753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650966 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.002 local terms energy: -150.046633 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -556.010721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642801 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.019 local terms energy: -151.652243 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.331 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: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -551.754058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.411011 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.015 local terms energy: -150.981138 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -549.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825430 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.060 local terms energy: -145.816904 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -442.105804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.056238 (E_RNA) where: Base-Base interactions energy: -336.190 where: short stacking energy: -130.594 Base-Backbone interact. energy: -0.309 local terms energy: -134.556876 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 28.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -604.525895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.525895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599872 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.000 local terms energy: -161.549861 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.739 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.490876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588806 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.002 local terms energy: -162.132523 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.468 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: 366 Temperature: 1.000000 Total energy: -590.074964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.074964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228437 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.005 local terms energy: -156.392674 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -586.290373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570283 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.070 local terms energy: -152.619597 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -580.221142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304028 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.006 local terms energy: -151.789551 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -50.001 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: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -568.934910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450426 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.046 local terms energy: -143.411198 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.092 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: 366 Temperature: 1.200000 Total energy: -552.402990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796462 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.001 local terms energy: -135.558004 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -563.912670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877765 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.009 local terms energy: -151.538235 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -554.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819787 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.005 local terms energy: -136.036723 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -447.720965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.720965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876173 (E_RNA) where: Base-Base interactions energy: -340.877 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.644 local terms energy: -131.355326 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 25.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.669418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709680 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.002 local terms energy: -163.113038 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.894 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -594.177945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.177945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295651 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.123 local terms energy: -147.740153 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.462 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -586.628375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.758346 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.001 local terms energy: -154.285912 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -585.457732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812220 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.042 local terms energy: -160.079437 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.184 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -576.459782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774065 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.015 local terms energy: -158.266781 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -565.650631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285580 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.055 local terms energy: -147.109372 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -570.826793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439042 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.000 local terms energy: -155.311871 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -550.603143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943382 (E_RNA) where: Base-Base interactions energy: -394.311 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.010 local terms energy: -157.622932 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -552.876610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780048 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.021 local terms energy: -147.235006 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -48.610 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -472.575113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375576 (E_RNA) where: Base-Base interactions energy: -362.486 where: short stacking energy: -137.409 Base-Backbone interact. energy: -0.209 local terms energy: -132.680201 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 22.800 (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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.401642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.401642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.513627 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.001 local terms energy: -167.871507 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -606.765238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.123394 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.239 local terms energy: -165.711705 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.919 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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -585.645572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772071 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.001 local terms energy: -159.615597 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.657156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.856056 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.108331 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.698 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.239434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418118 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.003 local terms energy: -151.876925 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -559.826714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.648427 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.185 local terms energy: -151.655092 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -577.140849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.140849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365085 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.003 local terms energy: -149.067040 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.009 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -569.695652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885769 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.002 local terms energy: -148.929332 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -47.050 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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -549.096557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.328228 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.577 local terms energy: -133.558919 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -47.211 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -451.836152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.836152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.595676 (E_RNA) where: Base-Base interactions energy: -352.197 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.369 local terms energy: -125.666254 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 25.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -602.849029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.849029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926717 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.004 local terms energy: -163.894368 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -50.415 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.358553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735715 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.587699 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -47.863 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782161 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.411 local terms energy: -156.403166 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -590.222968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407682 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -163.398813 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -581.032882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225184 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.006 local terms energy: -147.201020 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -48.382 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.012854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531064 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.000 local terms energy: -163.767494 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.849 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -566.868928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069761 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.002 local terms energy: -144.741617 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -47.575 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: 369 Temperature: 1.250000 Total energy: -581.849081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036190 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.124 local terms energy: -158.155267 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -50.511 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -556.898196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672195 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -141.823290 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -454.535792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.535792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.376411 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.130 local terms energy: -128.025773 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 21.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -606.136377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.136377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428024 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.003 local terms energy: -173.931189 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -608.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.386746 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.265873 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -590.632778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009659 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.001 local terms energy: -159.263585 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -585.218970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444727 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.010 local terms energy: -156.777280 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.166 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.480120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738177 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.000 local terms energy: -151.864987 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.091 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -568.261830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643529 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.040 local terms energy: -155.052600 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -569.471278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621821 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.010 local terms energy: -157.640531 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -52.506 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -577.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902782 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.005 local terms energy: -150.232265 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -555.307117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418164 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.001 local terms energy: -135.940903 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.913 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -426.379844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.379844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.903170 (E_RNA) where: Base-Base interactions energy: -326.480 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.276 local terms energy: -120.665521 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 20.523 (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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -608.555700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.555700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.104288 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.238 local terms energy: -165.251151 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -50.424 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -606.176420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513810 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.004 local terms energy: -159.820309 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.337 (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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -590.668422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979958 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.002 local terms energy: -157.135487 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.229 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -584.778820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074195 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.158 local terms energy: -154.898987 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -583.040162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345112 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.005 local terms energy: -154.475828 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -572.044700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222776 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.002 local terms energy: -142.764743 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -48.140 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -554.685839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956710 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.006 local terms energy: -153.825557 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.648 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -561.989401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292757 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.005 local terms energy: -151.720944 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.470 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -561.416695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.416695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620660 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.123 local terms energy: -143.274845 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -47.686 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: 371 Temperature: 1.350000 Total energy: -419.741289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.741289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.371779 (E_RNA) where: Base-Base interactions energy: -325.177 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.022 local terms energy: -126.172052 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 31.630 (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: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.515439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.515439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.679576 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.000 local terms energy: -170.220707 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.138190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506420 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -172.954119 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -53.296 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -591.956986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240157 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.006 local terms energy: -157.143644 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.076895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.689189 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.006 local terms energy: -168.193708 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -576.181818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.469435 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -159.204 Base-Backbone interact. energy: 0.049 local terms energy: -155.541608 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -566.048676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276319 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.000 local terms energy: -145.401837 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.705 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -567.507621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658388 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.002 local terms energy: -138.205613 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -49.779 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -577.476828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568401 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -151.516744 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -568.131214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365636 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.254 local terms energy: -148.477775 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.693 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -423.021940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.021940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.944885 (E_RNA) where: Base-Base interactions energy: -327.798 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.582 local terms energy: -125.951906 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 28.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -604.962682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.962682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.158704 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -164.905 Base-Backbone interact. energy: 0.237 local terms energy: -170.627579 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -604.259306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.259306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.414260 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.001 local terms energy: -161.608355 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.016 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -587.815653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344248 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -156.723690 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.233 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -579.302538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674434 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.240 local terms energy: -160.707358 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.437 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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -571.010287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130843 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.655 local terms energy: -147.243331 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -570.394461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844397 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.001 local terms energy: -154.450732 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -568.347876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526027 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -146.228711 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -573.406720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525465 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.001 local terms energy: -147.455900 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -558.569188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688561 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.012 local terms energy: -147.777217 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -411.820222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.820222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.431312 (E_RNA) where: Base-Base interactions energy: -311.877 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.310 local terms energy: -127.244296 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 27.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.257483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455768 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -177.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.733892 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -605.336454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.336454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667012 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.004 local terms energy: -165.502931 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.275 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -594.642010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.751081 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -156.971025 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -52.013 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.646026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847858 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.002 local terms energy: -154.631144 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -583.010418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183523 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.003 local terms energy: -158.238833 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.794 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -574.877775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922325 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -162.387 Base-Backbone interact. energy: 0.456 local terms energy: -151.939978 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.955 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -574.439666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.439666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782073 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.001 local terms energy: -154.937401 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.342 (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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -556.378294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.378294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796554 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.002 local terms energy: -139.647875 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -49.361 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -550.047632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.263833 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.004 local terms energy: -142.750584 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -46.761 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -418.192024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.192024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.447584 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.398 local terms energy: -120.352300 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 24.256 (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: 375 Temperature: 0.900000 Total energy: -605.267369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.267369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576289 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.367741 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -48.892 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -593.881373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977248 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.000 local terms energy: -153.354117 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -590.813767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073323 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.031 local terms energy: -157.195779 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -589.719606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052288 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.039 local terms energy: -155.277439 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -52.305 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -570.726485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147169 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.004 local terms energy: -162.357851 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.854 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.966518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042013 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.004 local terms energy: -146.559185 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.278 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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.471527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871250 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.008 local terms energy: -151.596903 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -565.397549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.397549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.555881 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.003 local terms energy: -158.884373 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.485 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -543.185401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.185401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347385 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.305 local terms energy: -143.331192 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -430.989872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.989872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.424029 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.020 local terms energy: -128.266202 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 34.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.388550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.388550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.578578 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.000 local terms energy: -175.694892 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -591.868255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.050038 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.002 local terms energy: -150.036445 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.590 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -587.366080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676173 (E_RNA) where: Base-Base interactions energy: -429.479 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.000 local terms energy: -158.770617 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -589.489780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853327 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.002 local terms energy: -167.543076 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.714 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -572.045690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368198 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.504416 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -567.633051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826162 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.003 local terms energy: -148.277706 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -549.713310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099266 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.099 local terms energy: -152.270895 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.251 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -573.327970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487279 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.004 local terms energy: -146.772294 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.391 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -531.914942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.914942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072697 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.509 local terms energy: -133.170317 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -424.776204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.776204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.799172 (E_RNA) where: Base-Base interactions energy: -333.853 where: short stacking energy: -127.301 Base-Backbone interact. energy: -0.171 local terms energy: -113.775279 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 23.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.970843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.970843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.159381 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.004 local terms energy: -174.951646 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -52.948 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: 377 Temperature: 0.950000 Total energy: -596.987943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315698 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.009 local terms energy: -157.111924 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -589.113287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224344 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.289 local terms energy: -157.281600 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.376 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: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -591.097770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423312 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -161.404853 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -575.347533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673658 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -149.586751 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -576.834386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943580 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.007 local terms energy: -153.174195 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.600 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: 377 Temperature: 1.200000 Total energy: -554.741737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.741737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671599 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.003 local terms energy: -146.337221 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -561.094697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.364105 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.002 local terms energy: -131.456898 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -537.886959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271187 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.004 local terms energy: -147.157795 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -430.506544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.506544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.745378 (E_RNA) where: Base-Base interactions energy: -330.540 where: short stacking energy: -138.549 Base-Backbone interact. energy: 0.178 local terms energy: -126.383751 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 26.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -600.561945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912036 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.633 local terms energy: -160.994875 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -602.614442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.781150 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -170.674831 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -597.708514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.708514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787190 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.010 local terms energy: -168.393492 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -587.699040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.699040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007150 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -163.830530 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.885 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -575.347613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482367 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.000 local terms energy: -153.032581 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -559.662212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931952 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.061411 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.590 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -562.088988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173891 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.173 local terms energy: -143.296129 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -563.546393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773825 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.002 local terms energy: -149.729724 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -49.278 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -524.996361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441794 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.004 local terms energy: -124.979504 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -43.263 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -457.828606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.828606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.539923 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.285 local terms energy: -122.113184 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 23.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.867611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.900347 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.003 local terms energy: -157.653003 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.684 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.237864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643805 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.001 local terms energy: -165.640832 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -592.681110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996763 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.697 local terms energy: -160.385079 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.752 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -588.900815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.900815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093502 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.001 local terms energy: -156.870516 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.485 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: 379 Temperature: 1.100000 Total energy: -572.029687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.029687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422561 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.404 local terms energy: -154.894625 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.604 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -572.524651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919605 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.165 local terms energy: -143.607037 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -51.255 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -555.110864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.110864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598556 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.337 local terms energy: -140.770382 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -559.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855805 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -147.527709 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.454 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -525.186296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.007229 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.008 local terms energy: -128.093186 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -42.226 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -468.873075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.873075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840578 (E_RNA) where: Base-Base interactions energy: -364.121 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.013 local terms energy: -129.877495 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 24.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.322040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480798 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.003 local terms energy: -165.098687 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -52.142 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -600.443554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175694 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.003 local terms energy: -168.612341 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -600.509411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739041 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.449877 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.135326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431903 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.001 local terms energy: -149.569061 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.321 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -589.519885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.797235 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.333 local terms energy: -160.197950 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -554.974464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.181305 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.292 local terms energy: -137.765337 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.918 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -578.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701522 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.042 local terms energy: -157.818483 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -49.747 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -554.726724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.930321 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.001 local terms energy: -145.017180 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -46.496 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -557.080033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.080033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.232050 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.002 local terms energy: -141.469441 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -47.572 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -480.643314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622602 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.011 local terms energy: -135.980398 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 24.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -602.248790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.752863 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.238 local terms energy: -168.618581 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -603.424686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739383 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.000 local terms energy: -167.633948 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -583.834515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907166 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.010 local terms energy: -152.638197 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.566785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.823976 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.003 local terms energy: -157.783375 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.529 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -577.239386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422130 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -145.260133 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.058 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -575.282136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637760 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.006 local terms energy: -148.285163 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.441 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -549.590045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978748 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.005 local terms energy: -136.775443 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -550.414536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579128 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.006 local terms energy: -139.337432 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -50.249 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -553.503919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204460 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.009 local terms energy: -146.835473 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -490.522741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877026 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.008 local terms energy: -131.067166 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 21.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -605.935454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052880 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.002 local terms energy: -168.506134 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.690583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071972 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.000 local terms energy: -165.181411 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -48.335 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -589.952506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072176 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.000 local terms energy: -151.039404 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.436 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: 382 Temperature: 1.050000 Total energy: -584.247573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482270 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.013 local terms energy: -155.321948 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -581.857166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176034 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.001 local terms energy: -152.638626 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.963 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270945 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.001 local terms energy: -153.461529 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.533 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -559.426023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887913 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.001 local terms energy: -152.125769 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -45.428 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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -543.894106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097818 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.042 local terms energy: -136.886351 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -45.118 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -553.966584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.202936 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -147.700 Base-Backbone interact. energy: 0.274 local terms energy: -154.388623 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -47.999 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -496.783427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.783427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714796 (E_RNA) where: Base-Base interactions energy: -382.566 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.327 local terms energy: -140.821738 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 26.931 (S_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: 383 Temperature: 0.900000 Total energy: -601.448837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.448837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529692 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.007 local terms energy: -162.374779 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -605.942082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.942082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147559 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.001 local terms energy: -166.124288 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -53.164 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -580.348069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646026 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.122 local terms energy: -149.161917 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.609 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.385784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696622 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.632 local terms energy: -153.887770 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.283 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192261 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.005 local terms energy: -160.482272 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.316 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -565.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330499 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.017 local terms energy: -141.158208 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.427 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -557.836714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.333968 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.003 local terms energy: -135.139466 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -537.971924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225066 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.137 local terms energy: -135.126857 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.430 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -548.421668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.421668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661475 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.124 local terms energy: -138.658937 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.283 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -490.756131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.756131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191759 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.009 local terms energy: -128.085957 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 23.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.915819 (E_RNA) where: Base-Base interactions energy: -447.639 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.001 local terms energy: -164.276486 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -594.874218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.139352 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.001 local terms energy: -154.295453 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.762 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -583.919103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351637 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.002 local terms energy: -166.411064 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -584.219734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374238 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.002 local terms energy: -150.793380 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -568.488338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040971 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.001 local terms energy: -156.495083 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.450 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -568.179605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258335 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.005 local terms energy: -147.630219 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -47.322 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -566.193872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906834 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.004 local terms energy: -158.633021 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.326 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -551.849365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194663 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.002 local terms energy: -152.837601 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.600 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -548.787678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.787678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352196 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.001 local terms energy: -142.706289 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -498.278584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.071271 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.107 local terms energy: -139.178044 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 20.793 (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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -601.735243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916523 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.006 local terms energy: -165.229014 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -597.264528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459841 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.000 local terms energy: -161.138807 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.561 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -590.404679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475372 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.212 local terms energy: -162.851245 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.360 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -577.487923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579963 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.002 local terms energy: -147.530803 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.883 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -567.289962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.969970 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -162.634 Base-Backbone interact. energy: 0.125 local terms energy: -155.131611 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -566.047868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218512 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.211 local terms energy: -146.403491 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -559.105327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306763 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.002 local terms energy: -140.057394 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -51.667 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -556.446116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.725883 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.002 local terms energy: -144.071837 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.570 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -539.353340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.353340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.668586 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.001 local terms energy: -127.441725 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -45.576 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -482.811745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.811745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.276860 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.250 local terms energy: -131.382317 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 21.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -605.920975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.127915 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -175.215 Base-Backbone interact. energy: -0.001 local terms energy: -155.069528 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -598.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503251 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.007 local terms energy: -160.342186 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -588.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.283386 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.002 local terms energy: -150.610495 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -578.162833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559262 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.240 local terms energy: -164.314624 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -564.383352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602921 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.045 local terms energy: -146.131417 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -570.432701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828027 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.012 local terms energy: -145.637827 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.552 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -567.548210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900354 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.223345 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -47.315 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -561.457482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253811 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.001 local terms energy: -144.684111 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.402 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -499.177076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.584349 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -152.658 Base-Backbone interact. energy: 1.498 local terms energy: -144.063793 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 24.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -532.276905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434664 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.162 local terms energy: -134.839189 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -47.031 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -599.707519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888930 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.001 local terms energy: -162.088163 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.493602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684383 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.001 local terms energy: -167.079634 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -594.102424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.102424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291861 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.001 local terms energy: -164.052468 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -575.918752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200693 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.002 local terms energy: -157.366603 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.852872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286945 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.011 local terms energy: -161.102285 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.341 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -583.406078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.577741 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.067 local terms energy: -158.601463 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.081 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: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -558.540504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928471 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.004 local terms energy: -145.217506 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.239 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -562.696001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952440 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.125 local terms energy: -148.348616 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -499.057319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.754867 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.228 local terms energy: -131.965211 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 23.698 (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: 387 Temperature: 1.350000 Total energy: -542.666883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331417 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.010 local terms energy: -138.366422 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.074472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255357 (E_RNA) where: Base-Base interactions energy: -447.294 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.002 local terms energy: -157.959231 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -49.969 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -598.385071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639630 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.290 local terms energy: -167.638175 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -587.912286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276424 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.000 local terms energy: -155.454225 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -581.221621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411261 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.009 local terms energy: -159.568304 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.937308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048135 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.012 local terms energy: -153.070557 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -48.775 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -564.322670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920201 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.019 local terms energy: -161.154086 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -568.917266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134185 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.005 local terms energy: -142.913953 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -49.300 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -557.171792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208751 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.001 local terms energy: -151.028380 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -44.618 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -555.495342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909483 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.129 local terms energy: -135.339019 where: bonds (distance) C4'-P energy: -8.478 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -494.068426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.068426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146309 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.004 local terms energy: -138.102591 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 21.078 (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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -603.348984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438964 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.000 local terms energy: -160.028714 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -601.388590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503564 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -161.339862 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -581.742587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140532 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -156.476057 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -577.605995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.605995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881855 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.013 local terms energy: -154.592359 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -584.242686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601947 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.546 local terms energy: -155.372991 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -577.165890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364422 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.002 local terms energy: -153.323955 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.775 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: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -564.674898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.731609 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.002 local terms energy: -150.793962 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -574.559532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.559532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810116 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.001 local terms energy: -150.219766 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.376 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: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -542.621641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031620 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.002 local terms energy: -133.500317 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -47.931 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -487.084673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.084673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862519 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.014 local terms energy: -127.984674 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 21.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -610.483696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865139 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.003 local terms energy: -169.812867 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -51.669 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -595.467487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877910 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.240 local terms energy: -158.246068 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.129 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -592.421698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608015 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.012 local terms energy: -164.171312 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.117701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.327801 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.000 local terms energy: -156.810195 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -572.924272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.570782 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.001 local terms energy: -143.302933 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.647 (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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -572.494209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.494209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837588 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.005 local terms energy: -152.840248 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -51.179 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -572.939803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032360 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.003 local terms energy: -153.912703 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.189 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -562.622319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.622319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.991252 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.279 local terms energy: -144.627315 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -482.604403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.604403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575123 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.172 local terms energy: -130.656099 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 28.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -539.227844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.227844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678590 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.259 local terms energy: -137.325399 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -47.440 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.169180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289588 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -167.936800 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.543 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -597.043410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263821 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.001 local terms energy: -158.506154 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -593.098670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232695 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.005 local terms energy: -159.782531 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.317 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -592.029099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202301 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.123 local terms energy: -158.336261 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -581.241574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630376 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.239 local terms energy: -159.337398 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -579.217131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336560 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.123 local terms energy: -148.047181 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -568.442383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781333 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.002 local terms energy: -149.771909 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -564.861422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.075560 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.003 local terms energy: -148.853255 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.320 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: 391 Temperature: 1.300000 Total energy: -494.374435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.946715 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.008 local terms energy: -128.787699 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 20.572 (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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -546.856819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.856819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455151 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.003 local terms energy: -144.297236 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -599.974296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272344 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.004 local terms energy: -161.698270 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -599.252593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429763 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.156 local terms energy: -164.193856 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -596.465053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632818 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.042 local terms energy: -160.689845 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.493 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: 392 Temperature: 1.050000 Total energy: -583.452343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480223 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -161.341 Base-Backbone interact. energy: 0.255 local terms energy: -149.785202 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.125 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -582.355611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.626464 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.157 local terms energy: -154.449794 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.672 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -573.262880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531931 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.006 local terms energy: -148.607345 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -561.909126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147292 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.002 local terms energy: -147.346328 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.089 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -546.531479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962877 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.177 local terms energy: -142.379143 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -551.345274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.345274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.977532 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.042 local terms energy: -143.693685 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.719 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -469.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012905 (E_RNA) where: Base-Base interactions energy: -371.236 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.111 local terms energy: -118.666831 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 20.298 (S_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: 393 Temperature: 0.900000 Total energy: -607.217791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444580 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.002 local terms energy: -167.720619 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -600.945782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266668 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.005 local terms energy: -163.096604 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -591.165827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209120 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.123 local terms energy: -157.761666 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -52.685 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: 393 Temperature: 1.050000 Total energy: -582.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762451 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.165 local terms energy: -152.163806 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -590.963547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216101 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.050 local terms energy: -149.875234 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -572.659506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816705 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.004 local terms energy: -150.129427 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -49.857 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: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -571.749467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059357 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.080 local terms energy: -152.834552 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.714 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -549.242363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910279 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.075 local terms energy: -136.669740 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -543.090147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.090147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298291 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.002 local terms energy: -141.303852 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -45.061 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -474.995178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.995178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124393 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.003 local terms energy: -136.521974 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 18.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.549147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696979 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.003 local terms energy: -172.990153 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -51.387 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: 394 Temperature: 0.950000 Total energy: -595.094946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.094946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191286 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -155.054169 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.120563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.120563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502372 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.001 local terms energy: -154.180633 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.211 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.379251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486328 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.001 local terms energy: -158.812548 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -580.476024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058497 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.002 local terms energy: -152.617407 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -577.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055534 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.001 local terms energy: -147.789166 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.053 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -567.514528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.514528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666016 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.077 local terms energy: -148.453265 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.924 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -556.147141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.690954 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.004 local terms energy: -149.995677 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.279 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -541.856705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647352 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.043 local terms energy: -160.968165 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -480.748364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.748364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.322769 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.015 local terms energy: -136.197047 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 17.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.916936 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.001 local terms energy: -169.906098 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -592.199170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.324261 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.618666 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.634 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: 395 Temperature: 1.000000 Total energy: -593.525934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707530 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.000 local terms energy: -155.298409 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -579.993392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.993392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327261 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.000 local terms energy: -143.406767 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -579.227781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605706 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.004 local terms energy: -154.896175 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -577.671429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995840 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.361 local terms energy: -157.448678 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -566.348707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685554 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.006 local terms energy: -149.438767 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -565.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315143 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.590 local terms energy: -143.123415 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -539.083942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.083942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.655618 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -160.645 Base-Backbone interact. energy: 1.027 local terms energy: -133.675439 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.775 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -488.617139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.201813 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.001 local terms energy: -131.096510 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 21.585 (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: 396 Temperature: 0.900000 Total energy: -602.214023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433489 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.001 local terms energy: -167.875408 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.439 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -597.960042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093227 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.002 local terms energy: -158.864034 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.674 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: 396 Temperature: 1.000000 Total energy: -588.584040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011994 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.001 local terms energy: -156.672126 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.945 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -585.276323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.276323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370662 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.002 local terms energy: -151.926893 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -583.487996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846920 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.002 local terms energy: -158.073034 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -573.598105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825424 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.001 local terms energy: -151.588204 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -564.800480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.800480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008772 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.301 local terms energy: -143.191454 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -48.599 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -560.075487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170526 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.001 local terms energy: -147.766979 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -45.443 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -541.680363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882642 (E_RNA) where: Base-Base interactions energy: -402.321 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.047 local terms energy: -139.515099 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -47.408 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -485.014146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.014146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338238 (E_RNA) where: Base-Base interactions energy: -373.769 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.004 local terms energy: -132.565652 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 21.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -605.164939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.164939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274644 (E_RNA) where: Base-Base interactions energy: -448.971 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.037 local terms energy: -156.267371 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.276028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455473 (E_RNA) where: Base-Base interactions energy: -445.405 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.003 local terms energy: -159.047348 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.970117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295302 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.000 local terms energy: -168.728598 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.850 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -584.853388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089742 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.001 local terms energy: -155.854171 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.340 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -577.202788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.202788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468378 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.002 local terms energy: -148.591172 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -565.253850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497588 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.002 local terms energy: -151.599033 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.648 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: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -562.107395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477888 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.002 local terms energy: -150.166184 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -561.375644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508372 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.001 local terms energy: -141.041181 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.907 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -554.098265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387203 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -164.024 Base-Backbone interact. energy: 0.023 local terms energy: -130.756352 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -48.494 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -492.079577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.059874 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.005 local terms energy: -139.507558 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 20.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -590.798406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985045 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.011 local terms energy: -162.600973 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -597.490342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645960 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.015 local terms energy: -157.724922 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.838 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.195917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270000 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.132 local terms energy: -156.942774 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.419 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: 398 Temperature: 1.050000 Total energy: -591.028738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.028738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407260 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.289 local terms energy: -149.286446 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.590 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -572.745548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956563 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.001 local terms energy: -152.147621 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.259 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -562.646727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.646727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.059185 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.002 local terms energy: -146.501974 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -48.080 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -569.638552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084840 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.239 local terms energy: -148.093116 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -550.810468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084038 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.003 local terms energy: -150.486589 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.378 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -551.862206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295893 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.009 local terms energy: -150.842274 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.480 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -489.955557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.955557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.141906 (E_RNA) where: Base-Base interactions energy: -372.871 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.126 local terms energy: -138.163696 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 21.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -607.011657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122204 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.041 local terms energy: -163.786211 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -50.692 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -591.004515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451636 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.005 local terms energy: -166.056455 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.161 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -595.772348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941952 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.000 local terms energy: -160.527775 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.182 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -576.065379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534343 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.041 local terms energy: -150.707163 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -585.429268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950411 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.053 local terms energy: -163.257815 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -572.633844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181681 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.001 local terms energy: -150.305654 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -565.548376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.548376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.995075 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.561787 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -559.587717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006765 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.577 local terms energy: -142.452889 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.436 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -548.749632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295871 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.003 local terms energy: -150.524316 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -487.644216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.644216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.536465 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.257 local terms energy: -132.237321 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 23.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -601.381086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.787446 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.002 local terms energy: -160.842843 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -52.073 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -589.860724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115562 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.001 local terms energy: -163.756215 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -594.596207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.841014 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -157.981071 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -583.234115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447862 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.006 local terms energy: -159.317514 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -581.156297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435041 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.280 local terms energy: -163.014821 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.018 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -570.664215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174752 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -164.110683 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.743 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -555.485185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.840195 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.025 local terms energy: -141.354922 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -47.751 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -560.305348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911245 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.006 local terms energy: -142.387734 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.017 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: 400 Temperature: 1.300000 Total energy: -562.077550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613274 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.005 local terms energy: -144.399395 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.891 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -480.335242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.335242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.254911 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.002 local terms energy: -127.225770 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 21.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -609.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.423152 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.001 local terms energy: -165.200183 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.638 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.111297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251738 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.003 local terms energy: -162.749554 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -577.193671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702299 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.003 local terms energy: -154.725246 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -591.202458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559286 (E_RNA) where: Base-Base interactions energy: -426.660 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.000 local terms energy: -164.898761 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -586.064467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301342 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.002 local terms energy: -156.751221 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -553.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403431 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.078 local terms energy: -135.378708 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -570.432853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615460 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.001 local terms energy: -144.399800 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.729 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -574.615366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777215 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.001 local terms energy: -160.006922 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -48.578 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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -554.541526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.541526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715380 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.036 local terms energy: -147.899878 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -48.157 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -493.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113684 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -146.347 Base-Backbone interact. energy: 2.965 local terms energy: -131.254044 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 21.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -607.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418038 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.000 local terms energy: -162.480127 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -588.305990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531455 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.158 local terms energy: -154.249719 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -582.951439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.951439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259822 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.000 local terms energy: -161.009883 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -588.411206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741096 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.001 local terms energy: -163.906833 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -571.106037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520458 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.002 local terms energy: -158.210424 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -568.647118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984907 (E_RNA) where: Base-Base interactions energy: -422.681 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.289 local terms energy: -146.015346 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -50.080 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: 402 Temperature: 1.200000 Total energy: -571.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.465196 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.001 local terms energy: -157.494181 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.441 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -568.771133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725738 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.003 local terms energy: -157.704671 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.176 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -538.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762430 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.004 local terms energy: -134.485769 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -45.553 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -492.041944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.041944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.473515 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.103 local terms energy: -141.025629 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 21.432 (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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -604.769706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855680 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.213 local terms energy: -165.390956 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.794655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301422 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.001 local terms energy: -157.326006 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.475 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -585.086856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437380 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.009 local terms energy: -148.281726 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -588.281004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439213 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.018 local terms energy: -152.263378 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.503 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -566.573441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908890 (E_RNA) where: Base-Base interactions energy: -415.650 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.104 local terms energy: -151.155438 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.502 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -578.177787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295487 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.001 local terms energy: -143.965959 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -50.973 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: 403 Temperature: 1.200000 Total energy: -567.545964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.847707 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.002 local terms energy: -142.932822 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -552.048935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.449947 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.018 local terms energy: -151.177455 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.503 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -563.470020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673013 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.000 local terms energy: -146.851495 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -482.833011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.833011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.136800 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -139.600 Base-Backbone interact. energy: -0.576 local terms energy: -137.462214 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 24.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -609.691387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814177 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.123 local terms energy: -168.583609 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.521 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -610.153904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268075 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.001 local terms energy: -169.322770 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -52.138 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: 404 Temperature: 1.000000 Total energy: -596.815430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067414 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.010 local terms energy: -169.747782 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -579.600650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798095 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.004 local terms energy: -153.528323 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -590.023951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142699 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.006 local terms energy: -165.312840 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -569.945230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.945230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354614 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.003 local terms energy: -153.918390 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -553.207061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611648 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.025 local terms energy: -129.431614 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -549.414340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.414340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.626293 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.001 local terms energy: -144.322201 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -46.143 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -569.141074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406316 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.001 local terms energy: -154.324621 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.746 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -487.697711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103924 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.004 local terms energy: -139.265693 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 22.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -611.606528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.606528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891869 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.001 local terms energy: -168.907045 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -52.236 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -599.502674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.502674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775237 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.123 local terms energy: -171.772275 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.723 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -595.791348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.819861 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.001 local terms energy: -154.989250 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -583.372774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558888 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.042 local terms energy: -153.978712 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -573.609785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762530 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.008 local terms energy: -157.835388 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.384 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -565.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797565 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.001 local terms energy: -156.804580 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.926 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -541.259350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.259350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818238 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.005 local terms energy: -131.394332 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -574.247416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.447622 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -157.159 Base-Backbone interact. energy: 0.944 local terms energy: -154.630044 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.231 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -538.593615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.876433 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.140 local terms energy: -131.661091 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -482.272964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.272964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839618 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.052 local terms energy: -120.729249 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 21.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -607.053191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241464 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.001 local terms energy: -166.545233 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.354 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: 406 Temperature: 0.950000 Total energy: -602.464359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537778 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -168.104 Base-Backbone interact. energy: 0.676 local terms energy: -165.445844 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182648 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.002 local terms energy: -164.792653 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -590.955659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215108 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.243 local terms energy: -152.245684 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -567.681524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988534 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.002 local terms energy: -145.970669 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -570.165771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539494 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.062 local terms energy: -151.957798 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -573.953565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117972 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.007 local terms energy: -160.438663 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -561.601932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810267 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.005 local terms energy: -152.120605 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -47.946 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -553.866523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.105581 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.021 local terms energy: -147.433263 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -490.620573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.492454 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.024 local terms energy: -146.323784 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 19.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -615.386138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.386138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.420481 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.122 local terms energy: -171.812360 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -52.495 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.696656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832310 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.002 local terms energy: -160.614991 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -592.253272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459484 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.000 local terms energy: -160.449127 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.261 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -569.706300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025145 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.002 local terms energy: -145.943717 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -47.014 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -581.139349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389103 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.000 local terms energy: -153.789628 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.461 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -570.309633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374388 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.002 local terms energy: -150.370690 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.316 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -569.027919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178934 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.160 local terms energy: -155.327502 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.712 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -553.822409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.683815 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.011 local terms energy: -151.712372 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -556.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965282 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.001 local terms energy: -132.976304 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -44.308 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -473.184882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.184882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375314 (E_RNA) where: Base-Base interactions energy: -364.883 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.002 local terms energy: -131.490737 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 23.190 (S_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: 408 Temperature: 0.900000 Total energy: -615.563922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.563922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.752190 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.001 local terms energy: -172.266202 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -49.350 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.325650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779843 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.001 local terms energy: -165.528365 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -597.779007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.153775 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.002 local terms energy: -161.393692 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.913 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -564.579649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714523 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.008 local terms energy: -133.893251 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -578.605747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813257 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.284 local terms energy: -157.036537 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -48.975 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -570.707394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203640 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.126 local terms energy: -150.087632 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -561.566208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974330 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.023 local terms energy: -151.434151 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.182 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -565.340357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598179 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -146.774242 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -460.308462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.308462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.719152 (E_RNA) where: Base-Base interactions energy: -344.603 where: short stacking energy: -129.086 Base-Backbone interact. energy: -0.010 local terms energy: -132.105570 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 16.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -541.692228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.190688 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -153.532 Base-Backbone interact. energy: 0.107 local terms energy: -142.337691 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -44.566 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.569802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633305 (E_RNA) where: Base-Base interactions energy: -441.059 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.000 local terms energy: -165.573543 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.424121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848385 (E_RNA) where: Base-Base interactions energy: -444.089 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.000 local terms energy: -163.759505 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -595.725988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061322 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -155.938438 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -583.007230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144858 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.002 local terms energy: -156.444998 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -563.890478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.145020 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.003 local terms energy: -154.486910 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -571.684390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206453 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -159.079 Base-Backbone interact. energy: 0.842 local terms energy: -154.800642 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -46.445 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -552.732801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974609 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.002 local terms energy: -134.861992 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -46.766 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -564.565307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.565307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747547 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.002 local terms energy: -152.935063 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.324 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -449.878987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.051368 (E_RNA) where: Base-Base interactions energy: -344.202 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.505 local terms energy: -126.347149 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 21.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -542.987616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234546 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.001 local terms energy: -140.789048 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -607.362642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.362642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.547982 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.000 local terms energy: -170.270045 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -51.971 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: 410 Temperature: 0.950000 Total energy: -598.735559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827270 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.001 local terms energy: -165.575232 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.913 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -592.769637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.769637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181572 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.002 local terms energy: -167.033737 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -52.333 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -591.531808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011959 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.003 local terms energy: -157.406506 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.389 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -575.649780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932200 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.005 local terms energy: -154.583990 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -576.381532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691912 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.622 local terms energy: -149.782995 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -570.476649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798504 (E_RNA) where: Base-Base interactions energy: -413.685 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.001 local terms energy: -157.112286 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.330 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -548.182096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.182096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809421 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.023 local terms energy: -131.816341 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.402 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -554.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365241 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -160.624 Base-Backbone interact. energy: -1.043 local terms energy: -143.203190 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -446.780182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.780182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.633509 (E_RNA) where: Base-Base interactions energy: -353.374 where: short stacking energy: -127.721 Base-Backbone interact. energy: -0.091 local terms energy: -118.167811 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 24.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -607.458950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586365 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.005 local terms energy: -175.385940 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -52.772 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -598.997873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204195 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.006 local terms energy: -159.220173 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.361 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: 411 Temperature: 1.000000 Total energy: -592.046530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354989 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.004 local terms energy: -164.545965 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -581.420962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663609 (E_RNA) where: Base-Base interactions energy: -431.651 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.213 local terms energy: -149.799758 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -49.660 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -580.801415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131995 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.020043 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -579.468708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041443 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -152.600215 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -562.532709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.532709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810217 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.012 local terms energy: -155.752981 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -547.889309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757292 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.003 local terms energy: -144.789405 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.626209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.626209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932002 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.013 local terms energy: -135.736196 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -48.150 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -441.730473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.730473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.961267 (E_RNA) where: Base-Base interactions energy: -345.189 where: short stacking energy: -133.748 Base-Backbone interact. energy: 2.899 local terms energy: -121.671246 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 22.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.093737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.093737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237143 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.001 local terms energy: -165.577122 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.022 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -599.551825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.551825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706995 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.000 local terms energy: -161.840937 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -50.926 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.233381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412146 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.247 local terms energy: -165.663324 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -583.479239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.479239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650106 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.122 local terms energy: -154.000183 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.111 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -583.766716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294063 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.006 local terms energy: -157.687150 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -569.251311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427343 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.002 local terms energy: -143.267576 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -554.810123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297159 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.029 local terms energy: -149.905640 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -551.505865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.505865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892320 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.050 local terms energy: -134.337493 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -539.116214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.781356 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.600 local terms energy: -135.382311 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -434.321917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.321917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.630424 (E_RNA) where: Base-Base interactions energy: -334.969 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.270 local terms energy: -125.391537 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 26.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -610.170621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.170621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389945 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.003 local terms energy: -168.149408 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.462 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -609.551489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.551489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.756696 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.000 local terms energy: -171.269542 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.012 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -594.106684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302684 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.001 local terms energy: -167.931135 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.566 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: 413 Temperature: 1.050000 Total energy: -587.765447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416350 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.281 local terms energy: -161.187529 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -571.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351146 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -152.642940 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.560 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: 413 Temperature: 1.150000 Total energy: -573.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594526 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.008 local terms energy: -149.803191 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -570.047736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.047736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336586 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -161.399 Base-Backbone interact. energy: 0.835 local terms energy: -154.319591 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.936 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -549.222928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.222928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493784 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.001 local terms energy: -146.325663 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -548.426967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106592 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.001 local terms energy: -142.998458 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -424.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.660357 (E_RNA) where: Base-Base interactions energy: -326.963 where: short stacking energy: -131.893 Base-Backbone interact. energy: -0.270 local terms energy: -122.427522 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 24.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -600.912119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057059 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.004 local terms energy: -154.463678 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.343148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451287 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -160.075123 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.064 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.424505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644227 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.002 local terms energy: -161.355372 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.584 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -596.702307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786954 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.000 local terms energy: -158.052302 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -571.633332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.633332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250649 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.001 local terms energy: -147.374984 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.163 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -572.632233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.632233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061519 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.005 local terms energy: -144.662185 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -564.860865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.860865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202115 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.003 local terms energy: -151.017309 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -547.365043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566862 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.003 local terms energy: -155.271426 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -46.736 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -564.789905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216850 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.173 local terms energy: -152.106376 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -432.994311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.994311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.472679 (E_RNA) where: Base-Base interactions energy: -329.574 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.537 local terms energy: -131.361267 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 28.478 (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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -605.547714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.547714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602569 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.042 local terms energy: -163.286410 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.271 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: 415 Temperature: 0.950000 Total energy: -592.199700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251207 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.000 local terms energy: -159.780385 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -597.740354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954256 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.000 local terms energy: -159.938488 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -576.771265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.771265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138430 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.047 local terms energy: -147.117003 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.032 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -586.830367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.687883 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.166 local terms energy: -163.407180 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -577.533832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842945 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -159.105235 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.728 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -579.025077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258818 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.002 local terms energy: -152.906219 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -49.198 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -555.553760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886763 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.006 local terms energy: -142.561597 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -525.211873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.211873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428712 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.021 local terms energy: -135.415143 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -435.295061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.295061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.060126 (E_RNA) where: Base-Base interactions energy: -333.344 where: short stacking energy: -133.419 Base-Backbone interact. energy: -0.070 local terms energy: -125.646856 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 23.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -610.971662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.257957 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.002 local terms energy: -169.213085 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -603.444000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.635370 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.170 local terms energy: -164.516898 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -605.294579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413204 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -168.051051 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.043 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -579.422595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706208 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.005 local terms energy: -155.959548 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.931 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -571.713169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931849 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.291 local terms energy: -148.703431 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -568.154997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.154997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226231 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.292 local terms energy: -143.506892 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -46.037 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -567.614840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.614840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017876 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.003 local terms energy: -150.141775 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -552.494400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983196 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.001 local terms energy: -149.606649 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -518.801312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.801312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445752 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.399 local terms energy: -126.794789 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -435.929194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.929194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.022896 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -128.367 Base-Backbone interact. energy: 1.523 local terms energy: -124.891323 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 21.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -602.000635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.000635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119882 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.007 local terms energy: -168.251622 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -603.771628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797704 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.000 local terms energy: -166.124671 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -591.132769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678491 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.001 local terms energy: -165.215965 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -581.609401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935851 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.007 local terms energy: -163.419288 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.971 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -574.083543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359631 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.003 local terms energy: -152.536287 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -561.664519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.067494 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.007 local terms energy: -139.436360 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.304 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -572.596049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311120 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -168.547 Base-Backbone interact. energy: 0.082 local terms energy: -145.157094 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.577 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -557.657383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.657383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360841 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.123 local terms energy: -153.479702 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -509.373401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.373401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.274116 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.279 local terms energy: -139.909161 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -448.853054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.853054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263043 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -122.211 Base-Backbone interact. energy: 0.913 local terms energy: -130.503077 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 24.410 (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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -602.749972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809887 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.005 local terms energy: -169.519652 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -597.163290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412085 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.161 local terms energy: -162.818793 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -587.470811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640253 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.007 local terms energy: -162.154974 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -581.338937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720557 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.005 local terms energy: -158.175478 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -579.342319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883309 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.002 local terms energy: -155.408751 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.774 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: 418 Temperature: 1.150000 Total energy: -576.577079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.577079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144077 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.001 local terms energy: -152.635904 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.964 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -569.834194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995049 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.042 local terms energy: -154.087041 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.421 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -558.263829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.817324 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.000 local terms energy: -158.443976 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -503.307909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.799065 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -143.121 Base-Backbone interact. energy: 1.857 local terms energy: -123.559793 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -39.160 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -438.173780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.173780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.799320 (E_RNA) where: Base-Base interactions energy: -338.123 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.065 local terms energy: -122.917866 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 22.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -610.136598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454896 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.000 local terms energy: -161.321452 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -602.442860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607500 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.360 local terms energy: -165.391995 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -602.576740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886061 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.050 local terms energy: -167.872103 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.800 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -582.810434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079945 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.005 local terms energy: -153.741415 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.615387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948096 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.000 local terms energy: -144.973160 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.723 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -569.691888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.691888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019037 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.396 local terms energy: -159.776159 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -51.145 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -565.106252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.106252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487947 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.002 local terms energy: -144.686827 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.026 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -546.584355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394491 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.459 local terms energy: -140.291725 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -496.443607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.443607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.670149 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.051 local terms energy: -123.417476 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -440.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526955 (E_RNA) where: Base-Base interactions energy: -333.177 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.429 local terms energy: -128.791564 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -608.449459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.449459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683855 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.000 local terms energy: -164.674144 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -51.732 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -598.012037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353277 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.001 local terms energy: -153.956111 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -586.912011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085810 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.001 local terms energy: -157.593064 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -599.040641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440738 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.002 local terms energy: -166.671853 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.100 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -580.827371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226538 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.004 local terms energy: -158.795899 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -570.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735235 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.001 local terms energy: -159.194798 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.800 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -566.787512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087539 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.003 local terms energy: -136.908085 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -50.596 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -560.867043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437907 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.002 local terms energy: -150.830949 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -502.318677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.318677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195545 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.463 local terms energy: -133.840525 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -446.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.132750 (E_RNA) where: Base-Base interactions energy: -329.332 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.020 local terms energy: -135.780123 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 18.323 (S_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: 421 Temperature: 0.900000 Total energy: -603.485399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244574 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.002 local terms energy: -167.680754 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.392 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -594.499894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.932905 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.577 local terms energy: -164.698029 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.007 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: 421 Temperature: 1.000000 Total energy: -597.856104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389636 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.049 local terms energy: -161.895429 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.532 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -583.872812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023486 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.001 local terms energy: -161.722015 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -574.736811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.736811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.134524 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.003 local terms energy: -149.973167 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.502 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -577.273094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729513 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.240 local terms energy: -156.364052 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.630119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.630119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908314 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.156 local terms energy: -146.510741 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -555.334224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.334224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696339 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.004 local terms energy: -139.972622 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -499.054384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.054384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.584534 (E_RNA) where: Base-Base interactions energy: -373.297 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.049 local terms energy: -130.115849 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -444.332915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.332915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.364669 (E_RNA) where: Base-Base interactions energy: -344.490 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.078 local terms energy: -120.796375 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 21.032 (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: 422 Temperature: 0.900000 Total energy: -602.208780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650950 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.141 local terms energy: -172.678249 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.442 (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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -593.651973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788823 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.001 local terms energy: -155.217064 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.106 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -596.491431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943514 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.002 local terms energy: -157.053889 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.605 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -573.994544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180250 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.001 local terms energy: -151.298567 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -568.348232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.348232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885078 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.021 local terms energy: -152.991251 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -49.535 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: 422 Temperature: 1.150000 Total energy: -564.981215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271695 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.241 local terms energy: -148.820864 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -557.943394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068567 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.001 local terms energy: -143.187873 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -562.896845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.896845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829893 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.505458 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -505.116350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.116350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288136 (E_RNA) where: Base-Base interactions energy: -382.854 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.233 local terms energy: -122.824113 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -410.424824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.424824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.896001 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.275 local terms energy: -114.106793 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 21.471 (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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -604.128582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.128582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455491 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.004 local terms energy: -168.117348 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -600.933613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232480 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.000 local terms energy: -170.981167 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851310 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.000 local terms energy: -154.302881 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.344 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -596.426469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.426469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834809 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.002 local terms energy: -161.284659 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -573.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422776 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -149.419142 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -51.228 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -578.766405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907803 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.002 local terms energy: -146.644089 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -563.018183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473247 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.002 local terms energy: -145.368360 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -552.175971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482137 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.002 local terms energy: -143.092915 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.635 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -494.076481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.076481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.450465 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -138.546 Base-Backbone interact. energy: 3.266 local terms energy: -137.556288 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -406.567405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.567405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880160 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.560 local terms energy: -105.406575 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 22.313 (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: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -598.222499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618599 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.006 local terms energy: -165.937048 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.088 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -594.128170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202788 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.008 local terms energy: -152.659187 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.993 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: 424 Temperature: 1.000000 Total energy: -593.223100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.838253 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.239 local terms energy: -167.346135 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -50.644 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -589.840708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092302 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.000 local terms energy: -153.871044 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -575.034913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230104 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -166.863 Base-Backbone interact. energy: 3.050 local terms energy: -149.050410 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -44.742 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -566.922159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.922159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317961 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.000 local terms energy: -152.520816 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.738271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069547 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.002 local terms energy: -142.427408 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -560.128997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259706 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.003 local terms energy: -145.918855 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -504.500438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.500438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.050576 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.015 local terms energy: -124.158463 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -419.633776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.633776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.738520 (E_RNA) where: Base-Base interactions energy: -333.118 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.235 local terms energy: -109.385553 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 23.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.469313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.469313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.815185 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.043 local terms energy: -174.965935 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -51.138 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -599.694403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869437 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.000 local terms energy: -159.919895 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.317 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -583.315287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595557 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.001 local terms energy: -156.272733 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -579.928829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011282 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.006 local terms energy: -154.067912 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.597 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -576.362107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608187 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.005 local terms energy: -149.399639 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.481 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -569.819616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432701 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.124 local terms energy: -144.959403 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -560.646418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.059788 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.001 local terms energy: -144.599895 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -47.559 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -552.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257686 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.001 local terms energy: -143.557976 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -510.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.112356 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -148.039 Base-Backbone interact. energy: 0.528 local terms energy: -124.494718 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -426.655262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.655262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.855757 (E_RNA) where: Base-Base interactions energy: -315.070 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.961 local terms energy: -129.825022 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 19.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -599.677856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835748 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.008 local terms energy: -166.022888 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -594.787673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989445 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.000 local terms energy: -158.194464 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.546 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -596.783181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147375 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.000 local terms energy: -155.920200 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.211730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371223 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.093 local terms energy: -164.937918 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -574.848932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.979102 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.012216 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -573.122486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292822 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.001 local terms energy: -152.504032 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.626 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -555.205781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867742 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.361 local terms energy: -143.144192 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -46.954 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: 426 Temperature: 1.250000 Total energy: -554.682250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978259 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.016 local terms energy: -142.983941 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -51.994 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -531.384770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.384770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267900 (E_RNA) where: Base-Base interactions energy: -400.359 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.152 local terms energy: -133.722503 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -436.177012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.177012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.395493 (E_RNA) where: Base-Base interactions energy: -332.263 where: short stacking energy: -131.559 Base-Backbone interact. energy: 0.537 local terms energy: -127.669064 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 23.218 (S_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: -609.621938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643296 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.002 local terms energy: -169.331480 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.640 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -594.234069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.234069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395431 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.006 local terms energy: -157.707277 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.897635 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.000 local terms energy: -160.768301 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -583.366513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815044 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -152.053914 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -584.815835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941617 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.000 local terms energy: -158.822167 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.469 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -566.906955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974020 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.003 local terms energy: -153.783861 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.655 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.872240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207852 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.007 local terms energy: -148.456098 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -50.723 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -540.913763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337432 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.336 local terms energy: -146.920982 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -555.142698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242422 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.001 local terms energy: -148.185336 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.992 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -426.296669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.296669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.230548 (E_RNA) where: Base-Base interactions energy: -325.562 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.743 local terms energy: -122.396774 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 21.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -596.685485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998320 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.008 local terms energy: -158.821822 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.216 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -603.719755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.719755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872554 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.001 local terms energy: -160.915203 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.766 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -584.573482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894787 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.001 local terms energy: -144.005806 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -583.055993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443906 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.000 local terms energy: -168.019539 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -579.961576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320652 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.000 local terms energy: -152.906076 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -571.587938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962018 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.009 local terms energy: -157.774478 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -560.659393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.965777 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.114 local terms energy: -140.989062 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -549.346395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.693086 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.011 local terms energy: -141.830275 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -48.738 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -552.624066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042063 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.157 local terms energy: -140.860186 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.176 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -424.154438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.154438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.681215 (E_RNA) where: Base-Base interactions energy: -316.890 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.017 local terms energy: -132.234309 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 20.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -605.105665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565690 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -170.613 Base-Backbone interact. energy: 0.095 local terms energy: -164.111070 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -600.085917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279299 (E_RNA) where: Base-Base interactions energy: -444.343 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.019 local terms energy: -156.487950 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -600.806955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855008 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.000 local terms energy: -159.970020 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.668 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -576.980341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.980341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204281 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.001 local terms energy: -146.021102 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.527 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: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -587.312747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.312747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381079 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.122 local terms energy: -154.959263 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -579.454263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813080 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -160.517518 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.676 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -563.317330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818638 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.011 local terms energy: -152.796516 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -540.416806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.950172 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.281 local terms energy: -122.589198 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -544.123328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.123328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768505 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.007 local terms energy: -133.789519 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -425.741897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.741897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.078738 (E_RNA) where: Base-Base interactions energy: -310.997 where: short stacking energy: -119.971 Base-Backbone interact. energy: -0.927 local terms energy: -135.154563 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 21.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -612.360098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.360098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.660317 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.000 local terms energy: -161.802545 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -599.434627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920045 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -167.762837 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.274970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623525 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.006 local terms energy: -160.394248 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.170 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -598.592493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.711604 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.041 local terms energy: -152.426700 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.127 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -584.087807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390044 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.003 local terms energy: -159.765561 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.756413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.756413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100352 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.122 local terms energy: -151.042378 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.899 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -550.856997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788911 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.005 local terms energy: -139.405314 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -49.365 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -547.460440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939086 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.367 local terms energy: -139.909170 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -50.026 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: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -545.914886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.116990 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.008 local terms energy: -139.676160 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -48.487 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -452.367466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.232652 (E_RNA) where: Base-Base interactions energy: -351.866 where: short stacking energy: -126.796 Base-Backbone interact. energy: 0.618 local terms energy: -120.984618 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 19.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -599.143739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306774 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.518 local terms energy: -158.078610 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -603.834611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.834611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.047882 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.000 local terms energy: -162.593200 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -598.547827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648598 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.002 local terms energy: -164.886450 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.344 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.107137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.107137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276811 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.001 local terms energy: -156.356087 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -52.328 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -575.412097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.412097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847928 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.157 local terms energy: -155.674201 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -559.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044929 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.009 local terms energy: -146.514542 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.269 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -572.835749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979916 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.001 local terms energy: -145.026741 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -552.560213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.560213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.109082 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.002 local terms energy: -138.794590 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -46.371 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -533.340282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.340282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967557 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.004 local terms energy: -131.245842 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -433.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.703767 (E_RNA) where: Base-Base interactions energy: -339.306 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.124 local terms energy: -114.274265 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 20.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -591.345392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420892 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.008 local terms energy: -148.616073 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.974 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: 432 Temperature: 0.950000 Total energy: -590.997639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256852 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.046 local terms energy: -159.684627 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -50.895 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: 432 Temperature: 1.000000 Total energy: -593.947651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086728 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.005 local terms energy: -161.065909 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -592.887585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391086 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.000 local terms energy: -163.680188 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -54.218 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -581.085942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310352 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.002 local terms energy: -154.252903 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -48.290 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: 432 Temperature: 1.150000 Total energy: -567.802749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052054 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.261 local terms energy: -152.192796 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -555.176444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141955 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.004 local terms energy: -153.005106 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -566.413824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756880 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.000 local terms energy: -152.118384 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.962 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -442.376401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.716575 (E_RNA) where: Base-Base interactions energy: -339.468 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.267 local terms energy: -129.084399 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 26.340 (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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -538.744825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.482645 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.895 local terms energy: -146.680984 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -46.200 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -582.143298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415850 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.001 local terms energy: -149.749591 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.366391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588833 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.000 local terms energy: -170.898348 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.628 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -599.943379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.943379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.461492 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.583216 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -598.020954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417526 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.161 local terms energy: -163.506104 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.869 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -573.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275386 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.001 local terms energy: -150.150191 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.185 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -572.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567401 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.168 local terms energy: -142.826827 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -554.983941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552776 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.001 local terms energy: -148.387251 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.942546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136401 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.002 local terms energy: -145.319656 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -51.555 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -428.344688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.344688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.860340 (E_RNA) where: Base-Base interactions energy: -334.795 where: short stacking energy: -132.551 Base-Backbone interact. energy: 4.218 local terms energy: -118.283492 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 20.516 (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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -540.730447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.124177 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.004 local terms energy: -141.806719 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -614.445150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.642774 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.000 local terms energy: -172.013983 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -590.570845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881586 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.001 local terms energy: -164.166823 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -594.834664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934579 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.198121 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.132 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: 434 Temperature: 1.050000 Total energy: -580.414904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701874 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.004 local terms energy: -142.532783 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -578.855583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994045 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.009 local terms energy: -145.455529 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -573.585034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158721 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.001 local terms energy: -157.440340 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -571.375033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.375033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783861 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.159 local terms energy: -147.975611 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.128 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -554.638191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193284 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.001 local terms energy: -139.769298 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -51.419 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -545.046040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.046040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367727 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.009 local terms energy: -143.653739 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -430.314343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.354578 (E_RNA) where: Base-Base interactions energy: -346.041 where: short stacking energy: -129.352 Base-Backbone interact. energy: 3.875 local terms energy: -113.628804 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 24.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.976580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.503118 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.123 local terms energy: -170.434243 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -49.742 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: 435 Temperature: 0.950000 Total energy: -593.356250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563794 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.362 local terms energy: -165.049390 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -588.771645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074850 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.001 local terms energy: -155.759100 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.448 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -583.339652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754843 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.002 local terms energy: -157.969141 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -575.828881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.171661 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.002 local terms energy: -155.486774 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.340 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -573.387078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.114788 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.002 local terms energy: -160.674215 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -569.942046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034243 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.004 local terms energy: -149.161700 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -558.830671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125511 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.217 local terms energy: -151.196809 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.392 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: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -546.207791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.207791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609174 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.002 local terms energy: -138.607752 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -422.905164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.905164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.386507 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -128.173 Base-Backbone interact. energy: -1.074 local terms energy: -116.187517 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 27.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.090682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434860 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.280 local terms energy: -176.450359 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -598.151314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198162 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.043 local terms energy: -164.341398 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -587.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786536 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.002 local terms energy: -162.112377 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -52.206 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -583.896552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374101 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.026 local terms energy: -152.738279 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.225419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775797 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.001 local terms energy: -161.513415 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -566.930796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.267198 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -165.562 Base-Backbone interact. energy: 0.033 local terms energy: -137.451689 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -568.077181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160606 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.001 local terms energy: -151.504880 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.420 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -563.505317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108807 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.001 local terms energy: -150.170885 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -553.178079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981223 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.052 local terms energy: -146.203843 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -49.822 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -431.974817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.974817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.923560 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -131.097 Base-Backbone interact. energy: 0.294 local terms energy: -124.752325 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 22.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262822 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.000 local terms energy: -171.958557 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -601.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016479 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.289 local terms energy: -162.637069 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.509 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -588.917614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.070566 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.006 local terms energy: -162.241252 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -586.912712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388321 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.001 local terms energy: -151.632697 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.700 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -576.019643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366541 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.034 local terms energy: -150.630589 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -573.590608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750756 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.001 local terms energy: -154.041266 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -52.161 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -568.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657066 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.003 local terms energy: -151.092274 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.485 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -553.737808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051807 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.006 local terms energy: -136.438845 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -570.384739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591533 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.043 local terms energy: -146.973029 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.082 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -468.329957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.329957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.576904 (E_RNA) where: Base-Base interactions energy: -353.758 where: short stacking energy: -133.464 Base-Backbone interact. energy: 8.106 local terms energy: -141.925109 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 19.247 (S_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: 438 Temperature: 0.900000 Total energy: -610.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.528428 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.002 local terms energy: -165.154786 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -598.132425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.385787 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.002 local terms energy: -167.351779 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -48.715 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -590.592470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763575 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.001 local terms energy: -159.283429 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -577.661234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.876662 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.002 local terms energy: -144.430789 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.849083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141160 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.001 local terms energy: -163.553978 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.511 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: 438 Temperature: 1.150000 Total energy: -575.816624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114121 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -163.050357 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.690 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -558.233871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381078 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.002 local terms energy: -145.776512 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -48.265 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -573.740097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098327 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.001 local terms energy: -156.492056 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.024 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -550.438319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.438319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239164 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.243 local terms energy: -151.516215 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.801 (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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -451.018244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.499200 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -135.577 Base-Backbone interact. energy: 0.191 local terms energy: -125.049367 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 19.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -610.989562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.989562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243293 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.000 local terms energy: -163.681105 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.947198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978491 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.006 local terms energy: -161.402082 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.907 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -595.662480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.972168 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.006 local terms energy: -158.477881 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -52.518 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -603.423630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893631 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -168.836414 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.691756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767806 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.002 local terms energy: -154.975740 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.202 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -556.612416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.612416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774807 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.005 local terms energy: -139.160203 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -577.641423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.641423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115087 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.000 local terms energy: -143.118042 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -559.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556113 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.005 local terms energy: -146.423824 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.025 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -560.934948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.304364 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.211 local terms energy: -147.868684 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.070 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: 439 Temperature: 1.350000 Total energy: -448.379509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.379509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.041857 (E_RNA) where: Base-Base interactions energy: -351.093 where: short stacking energy: -133.996 Base-Backbone interact. energy: 1.981 local terms energy: -121.930305 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 22.662 (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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -605.619702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266468 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.246 local terms energy: -169.173058 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -610.338523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743292 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.167 local terms energy: -175.537664 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -594.537089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587211 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.211 local terms energy: -165.441473 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.816 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -586.105141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625019 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.003 local terms energy: -150.008357 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.677 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.850199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401938 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.007 local terms energy: -153.444863 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -572.562273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881608 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.283 local terms energy: -145.079133 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -51.153 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: 440 Temperature: 1.200000 Total energy: -557.818925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.281801 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.291 local terms energy: -143.339145 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -47.569 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -564.297084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669085 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.243 local terms energy: -148.031122 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.264 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -554.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344472 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.002 local terms energy: -144.692840 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -431.598502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.598502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.001322 (E_RNA) where: Base-Base interactions energy: -317.825 where: short stacking energy: -120.317 Base-Backbone interact. energy: 3.211 local terms energy: -141.387262 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 24.403 (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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -603.435015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702562 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -170.403 Base-Backbone interact. energy: 0.052 local terms energy: -165.914161 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.665 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -596.107561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455481 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.001 local terms energy: -159.958888 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.204 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: 441 Temperature: 1.000000 Total energy: -592.683403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951056 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.007 local terms energy: -161.456396 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.710 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.557007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788163 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.164 local terms energy: -158.969007 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -51.408 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.951635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293242 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.002 local terms energy: -157.174616 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -562.677173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.677173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.878514 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.002 local terms energy: -143.290090 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -574.391529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.734495 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.117 local terms energy: -152.850322 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -563.306174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630834 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.002 local terms energy: -147.635063 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -552.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151488 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.008 local terms energy: -132.940337 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.868 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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -414.220979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.220979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.148472 (E_RNA) where: Base-Base interactions energy: -327.390 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.007 local terms energy: -106.750599 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 19.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -603.874916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092432 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.042 local terms energy: -163.123304 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.703 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -602.958469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014113 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.027 local terms energy: -164.457166 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -52.494 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -593.190642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.190642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.465258 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.576 local terms energy: -157.848106 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -593.592509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706871 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.002 local terms energy: -153.052209 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -593.023787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271791 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.000 local terms energy: -168.891556 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.493 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -552.597512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697454 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.125 local terms energy: -138.482922 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.394 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -556.194882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422751 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.004 local terms energy: -147.624397 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -46.777 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -562.955448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.955448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200514 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.009 local terms energy: -140.206017 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -46.977 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -545.561605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.106899 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.002 local terms energy: -142.908528 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -47.909 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -410.383793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.192596 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -108.861 Base-Backbone interact. energy: 0.542 local terms energy: -110.251604 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 20.809 (S_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: 443 Temperature: 0.900000 Total energy: -608.278774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.498014 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.000 local terms energy: -167.731560 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -596.526577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.526577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057400 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.001 local terms energy: -157.260775 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -586.514093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919394 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.004 local terms energy: -157.741254 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -589.861244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406131 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.004 local terms energy: -160.970754 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.725 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -583.909850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958943 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.019 local terms energy: -155.537745 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -566.582775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826328 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.004 local terms energy: -158.577013 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.507 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -578.752458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042123 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.007 local terms energy: -153.893083 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.334 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -560.989068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334638 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -156.061 Base-Backbone interact. energy: 1.482 local terms energy: -151.840553 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -49.953 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: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -545.005224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.005224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547457 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.257 local terms energy: -144.907663 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.823 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -416.543734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.543734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112546 (E_RNA) where: Base-Base interactions energy: -316.301 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.171 local terms energy: -126.640525 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 26.569 (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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -602.235147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371136 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.004 local terms energy: -167.694242 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -602.029509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.029509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.091082 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.022212 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.666 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -585.994625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303559 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.894025 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.414 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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -588.029385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.029385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312781 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -167.855917 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -50.067 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.548744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730143 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.001 local terms energy: -159.369134 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.171 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -565.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865737 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.003 local terms energy: -154.619965 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -576.558308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343851 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.005 local terms energy: -152.992460 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -557.340577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.752515 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.240 local terms energy: -142.204715 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.710 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -554.245677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851541 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.063 local terms energy: -152.260911 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -427.122005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.122005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530729 (E_RNA) where: Base-Base interactions energy: -333.556 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.250 local terms energy: -117.724500 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 24.409 (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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.645547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802941 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.239 local terms energy: -155.848362 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.810 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -596.181555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290837 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.243 local terms energy: -156.635409 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.985 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -582.087163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.087163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.600365 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.010 local terms energy: -154.253257 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -596.705274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.705274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923507 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.125 local terms energy: -162.760521 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -580.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195094 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.241 local terms energy: -153.691047 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.810 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -567.498356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622092 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.002 local terms energy: -148.530141 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -568.511272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647495 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.004 local terms energy: -149.630387 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -559.970214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533248 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.132 local terms energy: -146.823372 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.561 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: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -547.386477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496203 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.023 local terms energy: -133.781195 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.413 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -413.401060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.401060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.384966 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.013 local terms energy: -119.357222 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 21.984 (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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -610.090115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.288737 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.156 local terms energy: -172.393680 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -51.743 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -588.715848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058218 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.247 local terms energy: -163.701256 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.638 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -598.715986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975494 (E_RNA) where: Base-Base interactions energy: -433.829 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.005 local terms energy: -165.141226 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -52.347 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -574.372181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485841 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.003 local terms energy: -142.389706 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -572.078486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412772 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.001 local terms energy: -152.565636 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -559.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.962486 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.002 local terms energy: -147.111830 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -569.350441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642670 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.002 local terms energy: -149.978311 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.563 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -557.780205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.441085 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.143 local terms energy: -144.682000 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -47.307 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -557.255714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651850 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.006 local terms energy: -143.830568 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -405.452727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.452727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.635528 (E_RNA) where: Base-Base interactions energy: -308.859 where: short stacking energy: -116.385 Base-Backbone interact. energy: 0.448 local terms energy: -120.224789 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 23.183 (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: 447 Temperature: 0.900000 Total energy: -604.593234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774697 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -170.973 Base-Backbone interact. energy: 0.208 local terms energy: -163.218366 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.285 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -604.841811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.252211 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -169.262 Base-Backbone interact. energy: 0.884 local terms energy: -167.574373 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -52.730 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -585.779289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499300 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.002 local terms energy: -159.229653 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.305 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -588.248770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915990 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.245 local terms energy: -153.138587 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -590.256558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769581 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.006 local terms energy: -155.990788 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -570.600930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978503 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.589 local terms energy: -143.721459 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -567.365405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793834 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.001 local terms energy: -149.449400 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -559.403441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633270 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.241 local terms energy: -148.628838 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -46.559 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -552.839946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.839946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331053 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.238 local terms energy: -141.526116 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -47.913 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -415.371608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.371608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.222881 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -120.764 Base-Backbone interact. energy: -0.075 local terms energy: -128.183765 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 21.851 (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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -604.766125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.766125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.893475 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.013 local terms energy: -165.911673 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.866 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -597.241791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.241791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391405 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -168.743 Base-Backbone interact. energy: 1.678 local terms energy: -167.101656 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.000647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116008 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.001 local terms energy: -151.882568 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -586.090116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.366798 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.158 local terms energy: -149.504954 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.583 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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -571.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206375 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.008 local terms energy: -152.321005 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.374 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -563.071025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.071025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160962 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.009 local terms energy: -142.706420 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -561.555612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780591 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.001 local terms energy: -153.287206 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.225 (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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -555.587413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382844 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.592 local terms energy: -138.152417 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -551.270812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.270812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549550 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.001 local terms energy: -138.116050 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -426.670440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.670440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.631034 (E_RNA) where: Base-Base interactions energy: -337.930 where: short stacking energy: -136.944 Base-Backbone interact. energy: 2.806 local terms energy: -115.506688 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 23.961 (S_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: 449 Temperature: 0.900000 Total energy: -607.912933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.912933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.022232 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.475353 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -595.814945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072339 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.003 local terms energy: -173.094541 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066684 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.046 local terms energy: -159.295897 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.442 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -582.051591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249333 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.003 local terms energy: -158.377645 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -51.198 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -583.122910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244085 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.001 local terms energy: -159.692445 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -568.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825171 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.003 local terms energy: -146.267253 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.598 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.748325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025391 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.004 local terms energy: -149.848079 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.331 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -554.175535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998814 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.289 local terms energy: -144.375512 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -45.851 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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -549.369161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502385 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.462 local terms energy: -134.622885 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.551 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -439.630905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.430094 (E_RNA) where: Base-Base interactions energy: -334.316 where: short stacking energy: -128.236 Base-Backbone interact. energy: -0.085 local terms energy: -125.029283 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.555708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650262 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.002 local terms energy: -168.060850 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -52.363 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -603.278590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520825 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.000 local terms energy: -163.939928 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -50.151 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -593.316996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.549241 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.009 local terms energy: -154.188642 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.707 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -588.251190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.808811 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.007 local terms energy: -155.192065 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -576.444774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471063 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.003 local terms energy: -153.816875 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -49.471 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -565.978231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.978231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.375021 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.007 local terms energy: -155.957890 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -571.699016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.699016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251732 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.000 local terms energy: -152.304297 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.427 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -555.543974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093917 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.283 local terms energy: -134.565230 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -547.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812565 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.002 local terms energy: -138.346026 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -435.284622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.284622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.776088 (E_RNA) where: Base-Base interactions energy: -334.464 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.630 local terms energy: -124.681731 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 24.491 (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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.470880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622543 (E_RNA) where: Base-Base interactions energy: -445.149 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.000 local terms energy: -159.473090 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -50.045 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: 451 Temperature: 0.950000 Total energy: -597.989888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.989888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463607 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.003 local terms energy: -165.732198 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -590.948275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062222 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.003 local terms energy: -149.640708 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.966393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.966393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223696 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.002 local terms energy: -146.278568 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -572.930299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485559 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.002 local terms energy: -148.234355 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -580.479054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603448 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -152.645780 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.144 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: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -571.404059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.666960 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.000 local terms energy: -151.098819 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.169 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -559.944158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394410 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.021 local terms energy: -134.103993 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -545.569502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.775289 (E_RNA) where: Base-Base interactions energy: -394.285 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.001 local terms energy: -152.463062 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -439.860246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.860246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.022181 (E_RNA) where: Base-Base interactions energy: -349.795 where: short stacking energy: -134.367 Base-Backbone interact. energy: 0.944 local terms energy: -112.171394 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 21.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.735524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906264 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.001 local terms energy: -168.725495 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.749 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: 452 Temperature: 0.950000 Total energy: -592.440499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724125 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.000 local terms energy: -162.907383 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -591.002324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084478 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -159.210292 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.640033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848425 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.093 local terms energy: -156.476471 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.829 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -583.136710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519744 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.004 local terms energy: -149.939090 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -571.023804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082925 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -159.323 Base-Backbone interact. energy: 3.649 local terms energy: -147.422480 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -559.215919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432353 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.008 local terms energy: -143.510172 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -49.089 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -560.363127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495376 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -162.849 Base-Backbone interact. energy: 0.108 local terms energy: -134.813270 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -549.819883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.819883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123469 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.003 local terms energy: -143.507317 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -48.164 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -446.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.630432 (E_RNA) where: Base-Base interactions energy: -339.767 where: short stacking energy: -134.044 Base-Backbone interact. energy: -0.638 local terms energy: -127.225338 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 21.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -603.596591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.596591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892783 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.002 local terms energy: -172.462617 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.053376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475219 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.085 local terms energy: -159.673342 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -588.340613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580828 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.001 local terms energy: -158.811017 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.795 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -592.461582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676753 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.000 local terms energy: -160.819362 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -579.298548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575839 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.158 local terms energy: -152.700706 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -577.187862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674663 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.241 local terms energy: -155.939889 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -49.010 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: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -554.317173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.317173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526575 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.002 local terms energy: -141.036975 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.565 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: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -565.070390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.070390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440678 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.291 local terms energy: -153.084743 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -559.106993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.365684 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.026 local terms energy: -138.634000 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -407.325179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.325179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.656574 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -121.702 Base-Backbone interact. energy: -0.137 local terms energy: -114.163775 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 24.331 (S_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: 454 Temperature: 0.900000 Total energy: -601.048046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.048046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546948 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.156 local terms energy: -169.373601 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -605.254599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371655 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.001 local terms energy: -171.258654 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.117 (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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -599.292664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.292664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746282 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -168.237232 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -595.361982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560539 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.590 local terms energy: -157.842502 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -51.755 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -578.053542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473045 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.024 local terms energy: -155.852044 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -581.960626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309715 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.002 local terms energy: -157.835016 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -556.143378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377512 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.155 local terms energy: -151.007370 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -46.322 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -566.185262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.185262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370769 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.637080 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.161 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -554.180401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.520983 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.019 local terms energy: -151.275178 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -436.393799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.393799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586041 (E_RNA) where: Base-Base interactions energy: -325.324 where: short stacking energy: -126.892 Base-Backbone interact. energy: -0.275 local terms energy: -135.986478 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 25.192 (S_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: 455 Temperature: 0.900000 Total energy: -608.197374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.197374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336622 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.002 local terms energy: -165.610258 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.798 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -596.116230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241335 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.001 local terms energy: -160.464590 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.461 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: 455 Temperature: 1.000000 Total energy: -588.237447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384772 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.004 local terms energy: -144.079198 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -47.369 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -581.162323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461609 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.004 local terms energy: -163.246718 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -581.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411411 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -153.621925 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -577.162466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465457 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.002 local terms energy: -151.527084 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -561.142973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607925 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.000 local terms energy: -142.094589 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.401 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -553.508675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.508675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974895 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.030 local terms energy: -151.535334 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.464 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -545.709177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.929419 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.024 local terms energy: -137.109053 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -451.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041842 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -139.372 Base-Backbone interact. energy: 0.185 local terms energy: -119.276029 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 22.784 (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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -608.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041427 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.002 local terms energy: -172.296405 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.877 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: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -598.705700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916533 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.001 local terms energy: -156.879777 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -593.414217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606516 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.005 local terms energy: -162.312247 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -579.661460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781244 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.001 local terms energy: -148.167526 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -576.151535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629137 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.001 local terms energy: -151.710286 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.739 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: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -571.372404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.649627 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -155.344 Base-Backbone interact. energy: 0.252 local terms energy: -149.751298 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.877 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -555.288482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.208595 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.042 local terms energy: -133.795898 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.218134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.218134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.914991 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.003 local terms energy: -154.808824 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -550.485236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.485236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.006337 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.028 local terms energy: -143.020550 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -481.188673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.188673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083659 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -139.132 Base-Backbone interact. energy: 5.246 local terms energy: -134.046421 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 22.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -609.765858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.073162 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.001 local terms energy: -168.430228 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.501 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: 457 Temperature: 0.950000 Total energy: -597.089947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.089947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629177 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.084 local terms energy: -160.423757 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -600.464888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.464888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091125 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.000 local terms energy: -161.389893 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -589.508646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616743 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.468 local terms energy: -156.490852 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -581.349619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706378 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.000 local terms energy: -153.270681 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -575.184653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693594 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -150.495211 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -560.990780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452201 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.002 local terms energy: -156.310647 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -554.465573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.645330 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.005 local terms energy: -138.429478 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -47.869 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -549.287335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.639410 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.005 local terms energy: -127.966916 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -451.277328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.736427 (E_RNA) where: Base-Base interactions energy: -339.624 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.763 local terms energy: -132.349212 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 21.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -602.928226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114300 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.001 local terms energy: -161.371085 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -609.674206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.776988 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -165.364279 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -590.570291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630671 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -155.419240 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -580.034438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806251 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.000 local terms energy: -157.307759 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.302 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -570.484657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583803 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.041 local terms energy: -148.826301 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -574.830898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.001230 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.575 local terms energy: -157.421454 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -552.290313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660819 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.030 local terms energy: -144.575713 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -551.854813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200218 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.002 local terms energy: -145.219797 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -45.693 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -547.938860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483496 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.002 local terms energy: -140.346433 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -46.684 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -432.782825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.782825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.753288 (E_RNA) where: Base-Base interactions energy: -334.302 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.207 local terms energy: -125.244475 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 26.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -603.238715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332638 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.000 local terms energy: -169.358670 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -588.332388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563543 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -167.033 Base-Backbone interact. energy: 0.362 local terms energy: -158.666758 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -601.310973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547597 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.002 local terms energy: -163.321361 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -579.359456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.359456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850777 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.289 local terms energy: -157.344180 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.741 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -577.961938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342345 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.001 local terms energy: -149.999599 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.491 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -564.824898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.824898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.982774 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.010 local terms energy: -153.416567 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -47.605 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -571.818913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.075612 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.251 local terms energy: -147.047407 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -565.195089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592013 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.001 local terms energy: -152.347719 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.502 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: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -548.942883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.942883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.569088 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.001 local terms energy: -144.472848 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -411.431901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.431901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.412095 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -130.115 Base-Backbone interact. energy: -1.344 local terms energy: -124.005922 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 33.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -602.835900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859964 (E_RNA) where: Base-Base interactions energy: -447.122 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.002 local terms energy: -155.735772 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -591.076336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.076336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262622 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.000 local terms energy: -161.777911 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -590.696871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271170 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.045 local terms energy: -158.100659 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.175 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -588.223489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415665 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.003 local terms energy: -159.516813 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -570.840959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349325 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.123 local terms energy: -151.123800 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.441 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -552.100208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241559 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.114 local terms energy: -135.247563 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.374 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -565.683334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.683334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412284 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.011 local terms energy: -158.179889 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -551.833086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.833086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.257388 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.309 local terms energy: -148.593335 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -449.906204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.906204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.944752 (E_RNA) where: Base-Base interactions energy: -347.838 where: short stacking energy: -135.870 Base-Backbone interact. energy: 0.592 local terms energy: -127.698919 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 25.039 (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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -557.831332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.831332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373893 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.001 local terms energy: -148.894899 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.767 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -602.071501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.071501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.352840 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.042 local terms energy: -169.994826 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -599.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095159 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.000 local terms energy: -167.155817 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -588.510925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570714 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.010 local terms energy: -153.277400 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.091 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -586.865121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233558 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.240 local terms energy: -158.331158 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -50.660 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -574.012672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218583 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.005 local terms energy: -149.906894 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.482 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -574.699901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.984987 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.044 local terms energy: -153.912186 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -550.656166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892318 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.021 local terms energy: -143.609969 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -550.350706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737826 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.002 local terms energy: -139.116787 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -448.443293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.443293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679541 (E_RNA) where: Base-Base interactions energy: -336.187 where: short stacking energy: -138.070 Base-Backbone interact. energy: -0.007 local terms energy: -137.485657 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 25.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -543.937379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.937379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266257 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.001 local terms energy: -130.566834 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -49.529 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -603.213875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.213875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546489 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -178.335 Base-Backbone interact. energy: -0.279 local terms energy: -156.984145 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -597.608708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.608708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816913 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.002 local terms energy: -160.556699 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.524 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.726275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245404 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.314 local terms energy: -153.372898 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.146 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -583.229715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633251 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -151.445017 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -46.975 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -575.631376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831543 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.001 local terms energy: -153.470766 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.300 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -576.545387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923558 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.000 local terms energy: -150.166054 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -560.580388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190530 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.003 local terms energy: -141.606861 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -531.903358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.903358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.221553 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.139 local terms energy: -122.374565 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -48.073 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -555.211723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.491865 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.001 local terms energy: -140.706681 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -430.160601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.160601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.228816 (E_RNA) where: Base-Base interactions energy: -330.171 where: short stacking energy: -130.797 Base-Backbone interact. energy: 0.085 local terms energy: -125.143020 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 25.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -600.170057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334095 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.002 local terms energy: -165.626536 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -596.864214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940060 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.010 local terms energy: -160.406773 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.386 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -595.787161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907487 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.014 local terms energy: -167.165039 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.181 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -584.596159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004106 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.000 local terms energy: -163.531570 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -583.073549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446664 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.003 local terms energy: -144.168201 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -581.909500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.255320 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.010 local terms energy: -158.562524 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.229 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -564.009112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.009112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767972 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.001 local terms energy: -153.999708 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.510 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -547.926145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.269294 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.034 local terms energy: -132.169267 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -45.961 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: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -548.486240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.486240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676425 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.003 local terms energy: -144.142593 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -410.336935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.336935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.949787 (E_RNA) where: Base-Base interactions energy: -311.811 where: short stacking energy: -117.669 Base-Backbone interact. energy: 0.039 local terms energy: -128.177419 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 29.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -602.033907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358073 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.024 local terms energy: -163.430740 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -594.113267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.311562 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.543015 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.501158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723508 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.161 local terms energy: -150.382528 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -48.810 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.958075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387041 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -158.303962 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -583.945846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.255308 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.582425 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -575.306466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113622 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.003 local terms energy: -152.252377 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -562.217924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308960 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.001 local terms energy: -142.835656 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.898 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -518.162626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.162626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.835667 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.092 local terms energy: -117.617411 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -554.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861881 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.407 local terms energy: -141.848492 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.552 (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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -454.785671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.785671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.067766 (E_RNA) where: Base-Base interactions energy: -351.780 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.429 local terms energy: -127.858899 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 25.282 (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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -602.487595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.487595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621609 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.004 local terms energy: -166.209334 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -600.235880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281727 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.001 local terms energy: -160.382413 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -599.961824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258199 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.004 local terms energy: -157.653674 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -587.870984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962186 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.002 local terms energy: -160.944198 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.372 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -583.625269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667592 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.122 local terms energy: -152.319722 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -556.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740144 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.081 local terms energy: -157.726915 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.848 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: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -563.725246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.993696 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.005 local terms energy: -147.036345 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.742 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -554.442056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.442056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923056 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.002 local terms energy: -147.858935 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -521.047889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.299008 (E_RNA) where: Base-Base interactions energy: -378.980 where: short stacking energy: -137.271 Base-Backbone interact. energy: 0.690 local terms energy: -144.008575 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -483.569115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.370309 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.120 local terms energy: -139.023734 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 23.801 (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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.383225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931468 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.280 local terms energy: -164.211259 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -591.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467394 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.007 local terms energy: -151.830060 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.245840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.245840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523113 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.002 local terms energy: -151.848560 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180155 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.030 local terms energy: -150.402283 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.094 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -571.971577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198203 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.001 local terms energy: -146.587227 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -559.372087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104117 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.008 local terms energy: -149.232090 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -559.599871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.599871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974069 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.001 local terms energy: -147.764252 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -47.121 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -561.053424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396537 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.002 local terms energy: -152.581865 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -521.284354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.284354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.686186 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.029 local terms energy: -139.800719 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -486.633561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.633561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.355075 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.015 local terms energy: -133.847310 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 18.722 (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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -594.597770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831013 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.005 local terms energy: -147.461163 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.983 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619418 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.518 local terms energy: -161.364816 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -579.660002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115465 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.577 local terms energy: -167.164333 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -589.018421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.359213 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.002 local terms energy: -155.694387 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -575.698656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950342 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.019 local terms energy: -155.125428 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -567.980705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.512061 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.245 local terms energy: -159.036060 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.155 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -556.760552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208001 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.006 local terms energy: -149.169020 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -563.287583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319556 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.006 local terms energy: -155.693799 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -534.373263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.805554 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.006 local terms energy: -131.652636 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.432 (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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -482.032412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000984 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.009 local terms energy: -128.900491 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 20.969 (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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -604.077487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165624 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.003 local terms energy: -166.095874 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.353 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -588.155869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321700 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.003 local terms energy: -156.087090 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -48.307 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: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -594.310230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.310230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637900 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.080 local terms energy: -167.485078 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597266 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.011 local terms energy: -159.260652 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.436 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -574.471721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828983 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.076 local terms energy: -157.192202 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -582.678047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956964 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.024 local terms energy: -164.293379 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -564.971468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334892 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -155.232 Base-Backbone interact. energy: 0.190 local terms energy: -155.626079 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.113 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: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -554.859901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220036 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.001 local terms energy: -142.620889 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.292 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: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -554.139372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.139372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421760 (E_RNA) where: Base-Base interactions energy: -414.813 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.002 local terms energy: -139.606738 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -50.095 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -465.169242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.169242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.216229 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.034 local terms energy: -128.532368 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 24.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -605.946696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.117714 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.002 local terms energy: -171.192501 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -602.252826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337414 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.008 local terms energy: -164.320799 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -588.173611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.473938 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.005 local terms energy: -159.040878 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -585.110311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317733 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -160.190425 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -570.461315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.461315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773605 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.306 local terms energy: -149.451125 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.808 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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -569.419290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.419290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757776 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.007 local terms energy: -151.027201 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.815 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -563.233944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407478 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.000 local terms energy: -143.766112 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -48.614 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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -565.872671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300307 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -163.548 Base-Backbone interact. energy: 3.530 local terms energy: -141.887512 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.286 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -556.794591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520117 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.123 local terms energy: -138.571185 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -482.885807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.885807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.264064 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.295 local terms energy: -122.046669 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 22.378 (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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -600.747921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890913 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.042 local terms energy: -161.589972 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.125 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -599.468287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824735 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.003 local terms energy: -155.727742 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -590.771896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012205 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -164.774 Base-Backbone interact. energy: 0.014 local terms energy: -162.406132 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -590.714163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206323 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.003 local terms energy: -163.738846 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -584.533650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179554 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.005 local terms energy: -159.702642 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.925 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -560.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779394 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.007 local terms energy: -138.555519 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -49.849 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -570.398549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825684 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.003 local terms energy: -148.010958 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -570.111744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440492 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.645731 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -496.675311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.675311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080817 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.123 local terms energy: -147.613036 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 21.406 (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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -563.258085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727767 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.239 local terms energy: -162.310871 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.073706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.341719 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.003 local terms energy: -160.679332 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.490 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -603.862654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.862654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241251 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.000 local terms energy: -162.882613 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -600.155106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.155106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772887 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.607 local terms energy: -165.112658 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -595.357506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528162 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.025 local terms energy: -163.259932 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -584.585182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048933 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.014 local terms energy: -153.376473 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -580.242983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299915 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.051 local terms energy: -158.509967 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -47.607 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -558.736109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426285 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.001 local terms energy: -146.745652 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -559.150020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484111 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.007 local terms energy: -145.975601 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -496.715342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.715342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426264 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.008 local terms energy: -131.783796 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 21.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -554.032822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702638 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.145 local terms energy: -143.087375 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.985 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: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -607.175348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.175348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519347 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.001 local terms energy: -162.606411 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.664228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.088244 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -163.350728 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.505103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.505103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627854 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.005 local terms energy: -161.599641 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -589.927938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.927938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049071 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.006 local terms energy: -155.508480 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -51.934 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: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -569.953826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483343 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.591 local terms energy: -149.627171 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -579.586421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892772 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -157.596391 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -565.799635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909969 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.003 local terms energy: -152.215594 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.280 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: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -566.367542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650165 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.004 local terms energy: -147.905723 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -551.888967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.888967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593155 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.018 local terms energy: -142.621514 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -46.809 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -477.234495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.234495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.321963 (E_RNA) where: Base-Base interactions energy: -368.435 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.020 local terms energy: -129.867356 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 21.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -610.042310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.042310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.225235 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.001 local terms energy: -168.974902 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.914 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -603.190109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.190109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299446 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.001 local terms energy: -164.037538 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -50.575 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -594.767951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911683 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.003 local terms energy: -163.360268 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.638 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -581.369904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663261 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.438 local terms energy: -151.206368 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.082 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -585.515083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633048 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.001 local terms energy: -160.718749 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -579.899006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360019 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.289 local terms energy: -154.389866 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -563.662904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229697 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.194 local terms energy: -137.800001 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -47.902 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -559.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.744743 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.002 local terms energy: -150.124671 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -559.981504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158487 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.010 local terms energy: -146.916366 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.225 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -475.551356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.551356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.916428 (E_RNA) where: Base-Base interactions energy: -376.820 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.007 local terms energy: -121.088897 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 22.365 (S_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: 474 Temperature: 0.900000 Total energy: -606.481290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724611 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.001 local terms energy: -165.385427 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -52.355 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -603.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998288 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.000 local terms energy: -168.338188 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -588.084277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493415 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.000 local terms energy: -161.521007 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -579.307774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607410 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.122 local terms energy: -149.927588 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.982 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -576.846826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260057 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.008 local terms energy: -155.424829 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -575.243576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.295392 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.008 local terms energy: -147.879866 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -564.352027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.809649 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -144.035810 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.338 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -557.053738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406711 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.213 local terms energy: -149.665872 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -560.774420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.774420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262557 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.002 local terms energy: -149.561143 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.135 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: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -481.124209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.124209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.699055 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -150.532 Base-Backbone interact. energy: 0.642 local terms energy: -126.615188 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 21.575 (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: 475 Temperature: 0.900000 Total energy: -608.758312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.758312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867673 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.000 local terms energy: -171.405168 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -599.930442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.930442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.161456 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.005 local terms energy: -159.284595 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.122 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -582.737492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910901 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.000 local terms energy: -161.601636 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -580.525173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686993 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -161.014 Base-Backbone interact. energy: 0.218 local terms energy: -154.127260 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.584 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -578.293502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.425798 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.294 local terms energy: -154.147383 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.120 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -570.072042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315862 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.291 local terms energy: -140.229702 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -47.472 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -565.190053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429651 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.038 local terms energy: -148.285954 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -561.720564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269277 (E_RNA) where: Base-Base interactions energy: -408.055 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.149 local terms energy: -154.065400 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.253 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -556.610322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071365 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.001 local terms energy: -142.245913 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.003 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -473.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.683875 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.002 local terms energy: -129.322530 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 20.764 (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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.678077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001796 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.001 local terms energy: -165.133307 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.797007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952290 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.006 local terms energy: -160.603724 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -594.253501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360275 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.124 local terms energy: -158.596207 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -583.050853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434797 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.000 local terms energy: -152.803917 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -582.531350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.531350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780573 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.002 local terms energy: -147.857696 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.540 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -571.712821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907147 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.001 local terms energy: -143.945694 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.966 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: 476 Temperature: 1.200000 Total energy: -565.590516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861059 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.009 local terms energy: -146.547690 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -48.715 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: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -571.714907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926635 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -144.023162 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -49.167 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -555.385284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713924 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.002 local terms energy: -140.026255 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.472 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: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -478.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028124 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.011 local terms energy: -132.998906 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 22.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -600.150533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476767 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.002 local terms energy: -159.382328 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -606.462862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.548914 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.007 local terms energy: -166.095425 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -588.766294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850675 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.000 local terms energy: -151.907658 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.224 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -593.464074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649702 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.042 local terms energy: -151.017047 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -579.035776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090662 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.000 local terms energy: -151.935053 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.832 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -577.503324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.644875 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.077 local terms energy: -146.274521 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.547 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: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -571.894932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643194 (E_RNA) where: Base-Base interactions energy: -410.918 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.205 local terms energy: -161.519344 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -562.243525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902507 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.001 local terms energy: -137.227885 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -556.957997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318410 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.582 local terms energy: -137.794654 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -49.795 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -464.100951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.100951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.896038 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.426 local terms energy: -113.993261 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 21.795 (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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -612.564294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.698042 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -170.689702 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -594.797184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084603 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.003 local terms energy: -159.921641 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -590.251066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749884 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.001 local terms energy: -151.958765 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -50.607 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: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -587.018255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198706 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.294 local terms energy: -151.943275 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -581.014320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175852 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -156.344057 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.221 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -576.446460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661095 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.009 local terms energy: -152.006301 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -572.370931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598753 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.002 local terms energy: -147.242843 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -50.907 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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -559.566823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.566823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781084 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.005 local terms energy: -145.472357 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.931 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: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -565.385765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.821627 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.068 local terms energy: -141.991404 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -477.136855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.136855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.538698 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.033 local terms energy: -133.802237 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 18.402 (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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -604.793984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.060006 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.240 local terms energy: -160.432188 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.387 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: 479 Temperature: 0.950000 Total energy: -605.251797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424128 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.369 local terms energy: -164.187155 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.583 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: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -600.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427275 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.122 local terms energy: -166.698185 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.205 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: 479 Temperature: 1.050000 Total energy: -601.850485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.873724 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.001 local terms energy: -168.915567 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -52.801 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -587.133322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592952 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.239 local terms energy: -151.871444 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -573.701395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982259 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.167 local terms energy: -158.221694 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -50.103 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -576.212509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448677 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.010 local terms energy: -150.503947 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.190 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -565.823859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238885 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.003 local terms energy: -148.536869 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -549.690754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.690754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.013096 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.001 local terms energy: -139.433807 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -474.720105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867017 (E_RNA) where: Base-Base interactions energy: -356.346 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.002 local terms energy: -134.519342 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 16.147 (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: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -603.209135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236157 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.000 local terms energy: -166.888730 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -602.677119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806472 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.002 local terms energy: -167.267539 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.886 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -600.914396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971056 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -167.110 Base-Backbone interact. energy: 0.467 local terms energy: -162.533844 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -589.501834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.501834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710792 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.003 local terms energy: -164.851899 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -588.068829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480503 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.000 local terms energy: -169.615091 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -51.493 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: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -570.006233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.006233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347141 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.000 local terms energy: -148.208531 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -569.804767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057811 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -145.601995 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -46.559 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -544.734202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014646 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.009 local terms energy: -133.386079 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -49.524 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -552.339740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.916412 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.001 local terms energy: -150.658791 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -471.658448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.658448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.236155 (E_RNA) where: Base-Base interactions energy: -354.209 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.124 local terms energy: -133.902645 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 16.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -615.841733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.841733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.260381 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.001 local terms energy: -168.796885 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -597.439155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048296 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.002 local terms energy: -165.547823 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.222 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: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -591.603813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706209 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.004 local terms energy: -157.226799 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -592.948106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159447 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.001 local terms energy: -166.327212 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -51.494 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -575.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.781362 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.001 local terms energy: -154.297363 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -45.863 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.662609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123899 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.001 local terms energy: -155.140332 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -576.190883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318942 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -151.997673 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.977 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -557.895937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.895937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.242893 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.002 local terms energy: -138.023257 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -50.285 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: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -537.567041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.143719 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.250 local terms energy: -139.422170 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -47.904 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -474.757884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.757884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.678053 (E_RNA) where: Base-Base interactions energy: -352.262 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.036 local terms energy: -137.379636 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 14.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -607.157035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541483 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.001 local terms energy: -168.760766 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -602.973476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132865 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.295 local terms energy: -164.486139 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -597.504021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765121 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.002 local terms energy: -174.455585 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -586.212366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689232 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.001 local terms energy: -161.696305 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -53.326 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -581.285304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533831 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.007 local terms energy: -158.415479 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.984 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -575.095508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590081 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.240 local terms energy: -150.950674 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -561.891830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334276 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.585 local terms energy: -136.655644 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -46.184 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -552.326019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701638 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.014 local terms energy: -142.835739 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -47.470 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -537.529722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.529722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.131768 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -153.236 Base-Backbone interact. energy: 0.958 local terms energy: -130.421202 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -46.227 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -433.315380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.315380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.656764 (E_RNA) where: Base-Base interactions energy: -317.516 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.784 local terms energy: -135.357095 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 20.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -605.086004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181462 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.006 local terms energy: -166.632327 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -48.954 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -597.477498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001086 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.283 local terms energy: -161.747623 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -600.421655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654522 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.016 local terms energy: -163.541495 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -594.092822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394667 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.000 local terms energy: -166.430113 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.334 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: 483 Temperature: 1.100000 Total energy: -588.914903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.321159 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.001 local terms energy: -161.582910 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -570.822774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090490 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.035 local terms energy: -148.029824 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -550.226542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.226542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628856 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.042 local terms energy: -139.239807 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -544.860507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.860507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237150 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.001 local terms energy: -149.044271 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -51.284 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -555.275502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.275502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529767 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.067 local terms energy: -138.665358 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.745 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -441.896832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.787807 (E_RNA) where: Base-Base interactions energy: -342.012 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.020 local terms energy: -116.756268 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 16.891 (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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -608.802514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.802514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.125883 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.009 local terms energy: -169.868126 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -605.582205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.582205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872671 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.009 local terms energy: -170.204996 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -592.834759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135990 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.004 local terms energy: -159.317255 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.351 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: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.201536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311954 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.042 local terms energy: -156.104281 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -575.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687269 (E_RNA) where: Base-Base interactions energy: -420.392 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.017 local terms energy: -155.279161 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.993 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -569.548918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.797351 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.167 local terms energy: -159.233491 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.261 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -565.437922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.437922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981499 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.003 local terms energy: -144.922983 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.791 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: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -537.676658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.900597 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.001 local terms energy: -150.085182 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.161 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -546.434659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.434659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747827 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.004 local terms energy: -146.194824 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.783 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: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -459.804049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.804049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.912799 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.042 local terms energy: -126.055251 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 18.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -610.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.373297 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -166.663561 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.762 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: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -595.077240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386759 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.005 local terms energy: -166.153238 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -599.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.859071 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.006 local terms energy: -163.989815 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -578.876029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221488 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -162.234 Base-Backbone interact. energy: 0.948 local terms energy: -154.853406 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -578.686946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934515 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.003 local terms energy: -147.290776 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.248 (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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -559.671977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455694 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.005 local terms energy: -144.307238 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -579.380450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.380450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805225 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.061 local terms energy: -156.497030 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -554.501152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797367 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.007 local terms energy: -143.779986 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.356 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -549.820666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250676 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.219 local terms energy: -144.190538 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.782 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -469.033848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.033848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.202046 (E_RNA) where: Base-Base interactions energy: -366.602 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.020 local terms energy: -119.579680 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 17.168 (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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -600.187396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361970 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.295 local terms energy: -164.464611 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.566198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.566198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.051760 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.169003 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -587.343442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412325 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.004 local terms energy: -150.008634 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -585.049089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.049089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304075 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.002 local terms energy: -154.949874 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -578.501965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943435 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.001 local terms energy: -158.046376 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -575.092865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345131 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.003 local terms energy: -158.743672 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -577.757294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136959 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.645801 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -567.079200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327520 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.002 local terms energy: -142.850190 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -487.826943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.826943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.303409 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.095 local terms energy: -135.773010 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 21.476 (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: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -536.915395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461261 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.129 local terms energy: -132.536163 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.066 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -605.781305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.781305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319941 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.216 local terms energy: -166.961921 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -594.853690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.212205 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.213 local terms energy: -156.638849 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -584.338630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.903341 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.001 local terms energy: -163.634708 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -589.407000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441344 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.041 local terms energy: -163.654284 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -568.646949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221107 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.136 local terms energy: -147.334865 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -44.907 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -572.473466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829134 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.001 local terms energy: -154.545588 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -570.922264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206901 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.290 local terms energy: -148.546329 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -561.273566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.273566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626126 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -162.422 Base-Backbone interact. energy: 0.565 local terms energy: -147.510095 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -482.385518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.385518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.634307 (E_RNA) where: Base-Base interactions energy: -385.173 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.020 local terms energy: -117.441623 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 20.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -524.308960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.308960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.540257 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.293 local terms energy: -118.260995 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -46.645 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: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -603.137177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.137177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.451491 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.002 local terms energy: -166.206278 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -599.023741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161076 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.058 local terms energy: -158.354213 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -606.335837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.335837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731436 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.157 local terms energy: -170.430708 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -582.281993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652718 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.157654 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -577.962995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398115 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.047 local terms energy: -154.934017 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.414 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -565.365481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631183 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.185 local terms energy: -146.806860 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -48.142 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -575.163670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290409 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.242 local terms energy: -161.306373 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.207 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -562.799065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.622150 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -156.016 Base-Backbone interact. energy: 0.019 local terms energy: -149.868590 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.192 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -545.931498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184435 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.003 local terms energy: -140.872747 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -49.543 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: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -473.836996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.836996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.244094 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.007 local terms energy: -119.167836 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 22.407 (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: 489 Temperature: 0.900000 Total energy: -606.887972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016133 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.045 local terms energy: -169.978924 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -597.525566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796446 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.001 local terms energy: -156.742156 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -603.814230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.814230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841681 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.001 local terms energy: -170.618370 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.215 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -571.190664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492861 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.002 local terms energy: -142.986996 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -582.154070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.154070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350642 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.292 local terms energy: -155.146226 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -571.835494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183981 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.047 local terms energy: -152.325080 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.588 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -573.597177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817690 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.212 local terms energy: -157.700805 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -551.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465902 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.002 local terms energy: -139.025094 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -558.612471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847084 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.042 local terms energy: -146.036226 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -483.537826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.537826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.558878 (E_RNA) where: Base-Base interactions energy: -363.967 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.031 local terms energy: -142.561261 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 23.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -607.609505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.609505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914256 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.001 local terms energy: -169.189800 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -599.481386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.615362 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.281 local terms energy: -164.929127 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -596.619666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698538 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.001 local terms energy: -162.551126 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -577.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866341 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.002 local terms energy: -153.294410 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.126 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: 490 Temperature: 1.100000 Total energy: -586.647894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828499 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.007 local terms energy: -148.115521 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -582.188659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449412 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.002 local terms energy: -155.360085 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.942 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: 490 Temperature: 1.200000 Total energy: -563.220566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963665 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.001 local terms energy: -136.531388 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -564.149274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563768 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -161.311 Base-Backbone interact. energy: 0.305 local terms energy: -149.631767 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -47.700 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -547.400041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.400041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883874 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.004 local terms energy: -142.893248 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -484.981607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.981607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824731 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.010 local terms energy: -132.668215 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 22.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -607.719008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.719008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793960 (E_RNA) where: Base-Base interactions energy: -442.887 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.042 local terms energy: -164.864762 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.865 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -606.384412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518814 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.001 local terms energy: -159.159873 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -52.191 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.694453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.694453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082633 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.006 local terms energy: -152.694092 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -51.206 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -583.174116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406251 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.002 local terms energy: -154.788159 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -572.782137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110735 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.004 local terms energy: -151.413223 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.554 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -566.956265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597921 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.008 local terms energy: -153.623821 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -571.738193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838214 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.002 local terms energy: -160.061556 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.994 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -556.268622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697282 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.001 local terms energy: -135.316960 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -48.262 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: 491 Temperature: 1.300000 Total energy: -558.785180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.049006 (E_RNA) where: Base-Base interactions energy: -411.589 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.006 local terms energy: -147.454088 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.136 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: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -476.151238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.151238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.079863 (E_RNA) where: Base-Base interactions energy: -363.450 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.014 local terms energy: -134.616125 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 21.929 (S_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: 492 Temperature: 0.900000 Total energy: -606.944587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.944587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.057303 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.008 local terms energy: -165.199246 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.447 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: 492 Temperature: 0.950000 Total energy: -596.891999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104349 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.004 local terms energy: -163.509812 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -594.233058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320604 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.075 local terms energy: -165.111410 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -593.010344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052773 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.037 local terms energy: -156.111101 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.121 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: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -577.831094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.831094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109756 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.132 local terms energy: -151.794171 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -568.375483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530563 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.000 local terms energy: -139.322835 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.958 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -562.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.813200 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.294 local terms energy: -149.621188 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -557.244763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591689 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.012 local terms energy: -131.107841 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.743 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -557.261811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836549 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.004 local terms energy: -144.056105 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -463.403415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.403415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.784112 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.054 local terms energy: -123.382358 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 19.381 (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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -609.781659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920418 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.001 local terms energy: -168.894162 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -596.222198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.222198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385915 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.001 local terms energy: -158.272481 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -594.500990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718952 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.003 local terms energy: -161.387869 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.112 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -584.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100059 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.123 local terms energy: -161.809324 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -570.696199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.883758 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.005 local terms energy: -143.734526 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -572.424818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791304 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.000 local terms energy: -154.236197 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -572.522509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.522509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131886 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.002 local terms energy: -147.633418 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.157 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -575.318494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484024 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.002 local terms energy: -154.763969 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.793 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -554.593094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240271 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.002 local terms energy: -148.922098 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.703 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: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -448.941759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.941759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.887807 (E_RNA) where: Base-Base interactions energy: -341.533 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.117 local terms energy: -132.238142 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 24.946 (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: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -600.372208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572039 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.000 local terms energy: -162.606135 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -600.806341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295363 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.001 local terms energy: -167.840840 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -585.890476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188111 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.003 local terms energy: -164.229978 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -581.428133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643091 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.002 local terms energy: -154.248069 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -581.480957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932925 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.000 local terms energy: -152.987583 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -582.449513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594462 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.001 local terms energy: -148.986545 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -568.744274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914363 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.002 local terms energy: -144.396232 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.680 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -554.155022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.500291 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.123 local terms energy: -140.652009 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -46.537 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -560.023349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.023349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565241 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.323 local terms energy: -138.708752 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -48.736 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: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -481.458171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.586995 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.007 local terms energy: -138.391390 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 27.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -613.607101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.607101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686060 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.000 local terms energy: -169.931199 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.632 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: 495 Temperature: 0.950000 Total energy: -600.074258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400925 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.001 local terms energy: -159.773367 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -592.810175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950118 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -163.451923 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -589.531360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532489 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.002 local terms energy: -149.017903 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.001 (S_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: 495 Temperature: 1.100000 Total energy: -590.656826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277744 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.041 local terms energy: -159.181019 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -566.516524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.516524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728491 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -138.313003 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.278 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: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -561.155038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.155038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.670865 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.176 local terms energy: -138.884477 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -548.159011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.159011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669557 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.158 local terms energy: -144.071810 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.517 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: 495 Temperature: 1.300000 Total energy: -553.760925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047826 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.001 local terms energy: -140.942599 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -486.345368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803648 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.122 local terms energy: -140.465292 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 22.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -609.317245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.424919 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.002 local terms energy: -172.420791 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.119 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: 496 Temperature: 0.950000 Total energy: -600.694887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018973 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.001 local terms energy: -160.995198 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -607.156414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.469797 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -166.939700 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -580.220405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.345680 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.009 local terms energy: -155.808681 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -584.592960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936670 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -171.305 Base-Backbone interact. energy: 0.302 local terms energy: -145.913416 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -51.269 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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -584.940819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022547 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.001 local terms energy: -145.163374 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.619 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: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -560.001937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876600 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.006 local terms energy: -145.442337 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -560.811534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309581 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.863 local terms energy: -146.372920 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -543.205219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948914 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.001 local terms energy: -132.236760 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -491.342696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.342696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.843647 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.001 local terms energy: -137.669095 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 22.501 (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: 497 Temperature: 0.900000 Total energy: -605.240683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.240683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274135 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.002 local terms energy: -166.448749 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -51.856 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -601.732016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161368 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.001 local terms energy: -163.075205 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.284 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: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -594.792484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308428 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.159 local terms energy: -165.730490 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -587.550514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.626967 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.212 local terms energy: -164.090820 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -51.092 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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -584.500235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.500235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695389 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.002 local terms energy: -144.714234 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -561.872803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317332 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.001 local terms energy: -147.973142 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -576.707882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080014 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.004 local terms energy: -145.684896 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -566.037296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321525 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -144.982216 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.566 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -537.219151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.219151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850253 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.011 local terms energy: -139.720322 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -46.465 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: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -480.330309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.330309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762684 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.003 local terms energy: -131.419546 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 24.432 (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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -605.833079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.833079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.957946 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.001 local terms energy: -164.091392 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -610.992435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265248 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.003 local terms energy: -165.986766 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -52.777 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -587.141012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.141012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569658 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.002 local terms energy: -156.633836 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -592.146627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354990 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.018 local terms energy: -158.477993 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -564.533765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.533765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819767 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.020 local terms energy: -145.386839 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -47.223 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: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -574.617233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946656 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.002 local terms energy: -150.336558 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -569.869841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118829 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -144.015031 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.284 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -560.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282214 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -157.453 Base-Backbone interact. energy: 1.157 local terms energy: -147.663341 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.941 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -546.638036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.898864 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.015 local terms energy: -135.635865 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -47.952 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -470.777198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.777198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.964315 (E_RNA) where: Base-Base interactions energy: -356.047 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.007 local terms energy: -136.909985 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 22.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -610.947296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.947296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.211490 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.000 local terms energy: -166.957197 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.636 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: 499 Temperature: 0.950000 Total energy: -601.940465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211112 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.001 local terms energy: -166.298719 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -52.131 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: 499 Temperature: 1.000000 Total energy: -598.331094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.575753 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.165 local terms energy: -162.693541 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -594.030468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119179 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.043 local terms energy: -161.599933 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -577.222074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626585 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.003 local terms energy: -154.769364 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -579.438952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351486 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.042 local terms energy: -153.107819 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -566.878269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974585 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.002 local terms energy: -146.695274 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.392 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -544.705924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.111609 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.095 local terms energy: -133.393827 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -563.227237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.227237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562394 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -164.175 Base-Backbone interact. energy: 0.715 local terms energy: -146.703315 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.450 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: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -480.946849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.946849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955776 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.006 local terms energy: -139.423043 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 25.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -597.114018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257744 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.004 local terms energy: -159.356352 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -603.519449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829941 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.000 local terms energy: -165.622916 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -50.643 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: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -585.550342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587363 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.005 local terms energy: -146.259443 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -48.281 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: 500 Temperature: 1.050000 Total energy: -580.592505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057421 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.001 local terms energy: -151.578216 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -569.215295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487809 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.010 local terms energy: -158.331968 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -554.799813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.914000 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.004 local terms energy: -150.404203 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.777 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -550.182113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495338 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.006 local terms energy: -135.192326 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -559.402886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763587 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.003 local terms energy: -142.831657 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -46.983 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: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -554.696916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054612 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.047 local terms energy: -142.198559 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.187 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: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -481.386915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748290 (E_RNA) where: Base-Base interactions energy: -375.447 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.006 local terms energy: -126.295822 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 20.361 (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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -601.472085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692430 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.003 local terms energy: -165.933291 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.385 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: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -591.818221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.818221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994987 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.009 local terms energy: -157.578847 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -597.911614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091738 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -157.200736 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.913 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: 501 Temperature: 1.050000 Total energy: -591.046662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236006 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.016 local terms energy: -160.073644 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -590.492490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600971 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.043 local terms energy: -162.335628 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -554.389225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516730 (E_RNA) where: Base-Base interactions energy: -421.706 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.048 local terms energy: -136.772653 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -558.487096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.773733 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.008 local terms energy: -139.746171 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.714 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: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -539.978811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.978811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538244 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.106 local terms energy: -129.986286 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -46.654 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: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -542.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.052372 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.593 local terms energy: -144.318982 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -50.110 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: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -479.454914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.454914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.393283 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.134 local terms energy: -121.059202 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 27.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13864902 moves confirmed later: 14058196 all moves confirmed: 27923098 percent of confirmed moves: 3.490387 current total energy: -569.781929 recalc. total energy: -569.781929 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13733359 moves confirmed later: 13920976 all moves confirmed: 27654335 percent of confirmed moves: 3.456792 current total energy: -542.545979 recalc. total energy: -542.545979 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14055228 moves confirmed later: 14254560 all moves confirmed: 28309788 percent of confirmed moves: 3.538724 current total energy: -566.853022 recalc. total energy: -566.853022 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14210255 moves confirmed later: 14410746 all moves confirmed: 28621001 percent of confirmed moves: 3.577625 current total energy: -552.303225 recalc. total energy: -552.303225 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14002271 moves confirmed later: 14204586 all moves confirmed: 28206857 percent of confirmed moves: 3.525857 current total energy: -517.081272 recalc. total energy: -517.081272 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14523900 moves confirmed later: 14739335 all moves confirmed: 29263235 percent of confirmed moves: 3.657904 current total energy: -533.860753 recalc. total energy: -533.860753 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14167114 moves confirmed later: 14360046 all moves confirmed: 28527160 percent of confirmed moves: 3.565895 current total energy: -486.228916 recalc. total energy: -486.228916 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14207844 moves confirmed later: 14417064 all moves confirmed: 28624908 percent of confirmed moves: 3.578114 current total energy: -525.004035 recalc. total energy: -525.004035 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15074143 moves confirmed later: 15300077 all moves confirmed: 30374220 percent of confirmed moves: 3.796778 current total energy: -480.488755 recalc. total energy: -480.488755 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17972499 moves confirmed later: 18224069 all moves confirmed: 36196568 percent of confirmed moves: 4.524571 current total energy: -420.925483 recalc. total energy: -420.925483 out arg RESULTS//1/ID_170-b0f9532b_01 Time of doing 8000000 iterations: 6631.087 seconds